Showing metabocard for Penochalasin Gs (MMDBc0018289)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 08:30:13 UTC
Update Date2022-08-31 06:43:43 UTC
Metabolite IDMMDBc0018289
Metabolite Identification
Common NamePenochalasin Gs
DescriptionPenochalasin Gs belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. Penochalasin Gs is a moderately basic compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecf401dd10>


  Mrv1652305152110302D          

 47 51  0  0  1  0            999 V2000
    4.1296    0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564   -0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3525   -1.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011   -1.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858   -0.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159   -1.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487    1.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910    1.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096   -0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697   -1.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346   -1.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061   -1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647   -0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109    0.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589   -2.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3717    0.3795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9556   -0.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017   -1.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733   -0.7058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1622   -2.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9236    0.8999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8634   -1.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4935   -2.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865   -0.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0879   -1.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486   -0.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587   -0.5225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9344   -1.8191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5315    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198    0.2838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1817   -2.9608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961   -0.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -2.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087   -0.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670   -2.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386    1.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217    2.4382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821    2.3442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   -0.3279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090    1.1696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716   -0.9140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786    1.4142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9761   -1.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222    0.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019   -1.0640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 13 12  1  0  0  0  0
 18  1  1  6  0  0  0
 18  8  1  0  0  0  0
 18 14  1  0  0  0  0
 19  2  1  0  0  0  0
 19 15  2  0  0  0  0
 20  3  1  0  0  0  0
 20 14  2  0  0  0  0
 21  4  1  1  0  0  0
 21 19  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  2  0  0  0  0
 23  9  1  0  0  0  0
 23 15  1  0  0  0  0
 24 10  2  0  0  0  0
 24 22  1  0  0  0  0
 25 11  2  0  0  0  0
 25 24  1  0  0  0  0
 26 16  1  0  0  0  0
 27 12  1  0  0  0  0
 28 13  1  0  0  0  0
 29 21  1  0  0  0  0
 29 26  1  0  0  0  0
 30 20  1  0  0  0  0
 30 27  1  0  0  0  0
 32 23  1  0  0  0  0
 32 28  1  0  0  0  0
 32 29  1  0  0  0  0
 32 31  1  6  0  0  0
 33 17  1  0  0  0  0
 33 25  1  0  0  0  0
 34 26  1  0  0  0  0
 34 31  2  0  0  0  0
 35 27  2  0  0  0  0
 36 28  2  0  0  0  0
 30 37  1  6  0  0  0
 38 31  1  0  0  0  0
 39  7  1  0  0  0  0
 40  9  1  0  0  0  0
 41 14  1  0  0  0  0
 18 42  1  1  0  0  0
 21 43  1  6  0  0  0
 23 44  1  6  0  0  0
 45 26  1  0  0  0  0
 29 46  1  6  0  0  0
 30 47  1  6  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fecf401dd10>

Download
3D SDF for #<Metabolite:0x00007fecf401dd10>

  Mrv1652305152110302D          

 47 51  0  0  1  0            999 V2000
    4.1296    0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564   -0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3525   -1.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011   -1.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858   -0.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159   -1.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487    1.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910    1.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096   -0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697   -1.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346   -1.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061   -1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647   -0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109    0.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589   -2.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3717    0.3795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9556   -0.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017   -1.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733   -0.7058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1622   -2.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9236    0.8999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8634   -1.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4935   -2.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865   -0.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0879   -1.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486   -0.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587   -0.5225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9344   -1.8191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5315    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198    0.2838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1817   -2.9608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961   -0.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -2.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087   -0.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670   -2.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386    1.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217    2.4382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821    2.3442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   -0.3279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090    1.1696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716   -0.9140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786    1.4142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9761   -1.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222    0.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019   -1.0640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 13 12  1  0  0  0  0
 18  1  1  6  0  0  0
 18  8  1  0  0  0  0
 18 14  1  0  0  0  0
 19  2  1  0  0  0  0
 19 15  2  0  0  0  0
 20  3  1  0  0  0  0
 20 14  2  0  0  0  0
 21  4  1  1  0  0  0
 21 19  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  2  0  0  0  0
 23  9  1  0  0  0  0
 23 15  1  0  0  0  0
 24 10  2  0  0  0  0
 24 22  1  0  0  0  0
 25 11  2  0  0  0  0
 25 24  1  0  0  0  0
 26 16  1  0  0  0  0
 27 12  1  0  0  0  0
 28 13  1  0  0  0  0
 29 21  1  0  0  0  0
 29 26  1  0  0  0  0
 30 20  1  0  0  0  0
 30 27  1  0  0  0  0
 32 23  1  0  0  0  0
 32 28  1  0  0  0  0
 32 29  1  0  0  0  0
 32 31  1  6  0  0  0
 33 17  1  0  0  0  0
 33 25  1  0  0  0  0
 34 26  1  0  0  0  0
 34 31  2  0  0  0  0
 35 27  2  0  0  0  0
 36 28  2  0  0  0  0
 30 37  1  6  0  0  0
 38 31  1  0  0  0  0
 39  7  1  0  0  0  0
 40  9  1  0  0  0  0
 41 14  1  0  0  0  0
 18 42  1  1  0  0  0
 21 43  1  6  0  0  0
 23 44  1  6  0  0  0
 45 26  1  0  0  0  0
 29 46  1  6  0  0  0
 30 47  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0018289

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C1=C([H])\[C@@]2([H])C=C(C)[C@@]([H])(C)[C@@]3([H])C([H])(CC4=CNC5=CC=CC=C45)N=C(O)[C@]23C(=O)CCC(=O)[C@]([H])(O)\C(C)=C([H])/[C@@]([H])(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H38N2O4/c1-18-8-7-9-23-15-19(2)21(4)29-26(16-22-17-33-25-11-6-5-10-24(22)25)34-31(38)32(23,29)28(36)13-12-27(35)30(37)20(3)14-18/h5-7,9-11,14-15,17-18,21,23,26,29-30,33,37H,8,12-13,16H2,1-4H3,(H,34,38)/b9-7-,20-14-/t18-,21+,23-,26?,29-,30+,32-/m0/s1

> <INCHI_KEY>
TYTBBVIHCPHNMB-XPEOHYIXSA-N

> <FORMULA>
C32H38N2O4

> <MOLECULAR_WEIGHT>
514.666

> <EXACT_MASS>
514.283157712

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
57.95636357521688

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,6aS,10S,13R,17aS,17bR)-1,13-dihydroxy-3-[(1H-indol-3-yl)methyl]-4,5,10,12-tetramethyl-3H,4H,6aH,9H,10H,13H,14H,15H,16H,17H,17bH-cyclotrideca[e]isoindole-14,17-dione

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
5.538790445333333

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.827071040227768

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.550588434850318

> <JCHEM_PKA_STRONGEST_BASIC>
2.8718344714604425

> <JCHEM_POLAR_SURFACE_AREA>
102.75

> <JCHEM_REFRACTIVITY>
151.69

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,6aS,10S,13R,17aS,17bR)-1,13-dihydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3H,4H,6aH,9H,10H,13H,15H,16H,17bH-cyclotrideca[e]isoindole-14,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fecf401dd10>
Download
PDB for #<Metabolite:0x00007fecf401dd10>
HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0       7.709   1.317   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.145  -0.611   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.125  -3.042   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.989  -2.798   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.200  -1.070   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.376  -2.064   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.197   3.098   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.413   2.048   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.597   3.038   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.751  -1.591   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.104  -3.579   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.305  -3.391   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.945  -2.502   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.654  -0.823   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.194   1.214   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.744  -3.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.537  -5.414   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.294   0.708   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.650  -0.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.723  -2.404   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.564  -1.317   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.169  -3.918   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.724   1.680   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.478  -3.107   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.655  -4.101   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.535  -1.811   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.897  -3.646   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.091  -0.979   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.043  -0.975   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.478  -3.396   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.992   0.665   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.597   0.530   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      -4.073  -5.527   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      -1.673  -0.731   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0       3.896  -5.186   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.323  -1.590   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.098  -4.805   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.752   2.005   0.000  0.00  0.00           O+0
HETATM   39  H   UNK     0       4.707   4.551   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.833   4.376   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       8.180  -0.612   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.737   2.183   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.054  -1.706   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.520   2.640   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.822  -2.656   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.095   0.149   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.857  -1.986   0.000  0.00  0.00           H+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5    6   10                                                       
CONECT    6    5   11                                                       
CONECT    7    8    9   39                                                  
CONECT    8    7   18                                                       
CONECT    9    7   23   40                                                  
CONECT   10    5   24                                                       
CONECT   11    6   25                                                       
CONECT   12   13   27                                                       
CONECT   13   12   28                                                       
CONECT   14   18   20   41                                                  
CONECT   15   19   23                                                       
CONECT   16   22   26                                                       
CONECT   17   22   33                                                       
CONECT   18    1    8   14   42                                             
CONECT   19    2   15   21                                                  
CONECT   20    3   14   30                                                  
CONECT   21    4   19   29   43                                             
CONECT   22   16   17   24                                                  
CONECT   23    9   15   32   44                                             
CONECT   24   10   22   25                                                  
CONECT   25   11   24   33                                                  
CONECT   26   16   29   34   45                                             
CONECT   27   12   30   35                                                  
CONECT   28   13   32   36                                                  
CONECT   29   21   26   32   46                                             
CONECT   30   20   27   37   47                                             
CONECT   31   32   34   38                                                  
CONECT   32   23   28   29   31                                             
CONECT   33   17   25                                                       
CONECT   34   26   31                                                       
CONECT   35   27                                                            
CONECT   36   28                                                            
CONECT   37   30                                                            
CONECT   38   31                                                            
CONECT   39    7                                                            
CONECT   40    9                                                            
CONECT   41   14                                                            
CONECT   42   18                                                            
CONECT   43   21                                                            
CONECT   44   23                                                            
CONECT   45   26                                                            
CONECT   46   29                                                            
CONECT   47   30                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

Download
3D PDB for #<Metabolite:0x00007fecf401dd10>
Download
SMILES for #<Metabolite:0x00007fecf401dd10>
[H]\C1=C([H])\[C@@]2([H])C=C(C)[C@@]([H])(C)[C@@]3([H])C([H])(CC4=CNC5=CC=CC=C45)N=C(O)[C@]23C(=O)CCC(=O)[C@]([H])(O)\C(C)=C([H])/[C@@]([H])(C)C1
Download
INCHI for #<Metabolite:0x00007fecf401dd10>
InChI=1S/C32H38N2O4/c1-18-8-7-9-23-15-19(2)21(4)29-26(16-22-17-33-25-11-6-5-10-24(22)25)34-31(38)32(23,29)28(36)13-12-27(35)30(37)20(3)14-18/h5-7,9-11,14-15,17-18,21,23,26,29-30,33,37H,8,12-13,16H2,1-4H3,(H,34,38)/b9-7-,20-14-/t18-,21+,23-,26?,29-,30+,32-/m0/s1
Download
SynonymsNot Available
Molecular FormulaC32H38N2O4
Average Mass514.666
Monoisotopic Mass514.283157712
IUPAC Name(4S,6aS,10S,13R,17aS,17bR)-1,13-dihydroxy-3-[(1H-indol-3-yl)methyl]-4,5,10,12-tetramethyl-3H,4H,6aH,9H,10H,13H,14H,15H,16H,17H,17bH-cyclotrideca[e]isoindole-14,17-dione
Traditional Name(4S,6aS,10S,13R,17aS,17bR)-1,13-dihydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3H,4H,6aH,9H,10H,13H,15H,16H,17bH-cyclotrideca[e]isoindole-14,17-dione
CAS Registry NumberNot Available
SMILES
[H]\C1=C([H])\[C@@]2([H])C=C(C)[C@@]([H])(C)[C@@]3([H])C([H])(CC4=CNC5=CC=CC=C45)N=C(O)[C@]23C(=O)CCC(=O)[C@]([H])(O)\C(C)=C([H])/[C@@]([H])(C)C1
InChI Identifier
InChI=1S/C32H38N2O4/c1-18-8-7-9-23-15-19(2)21(4)29-26(16-22-17-33-25-11-6-5-10-24(22)25)34-31(38)32(23,29)28(36)13-12-27(35)30(37)20(3)14-18/h5-7,9-11,14-15,17-18,21,23,26,29-30,33,37H,8,12-13,16H2,1-4H3,(H,34,38)/b9-7-,20-14-/t18-,21+,23-,26?,29-,30+,32-/m0/s1
InChI KeyTYTBBVIHCPHNMB-XPEOHYIXSA-N