Showing metabocard for Neobulgarone G (MMDBc0009208)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 01:47:36 UTC
Update Date2022-08-31 06:29:45 UTC
Metabolite IDMMDBc0009208
Metabolite Identification
Common NameNeobulgarone G
DescriptionNeobulgarone G belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. Neobulgarone G is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb4552a4b8>


  Mrv1652305152103472D          

 45 50  0  0  1  0            999 V2000
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7717    0.6674    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9440    0.1576    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  4  1  0  0  0  0
 14  6  1  0  0  0  0
 15  8  2  0  0  0  0
 16  9  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19  5  2  0  0  0  0
 20  7  2  0  0  0  0
 21 13  2  0  0  0  0
 21 19  1  0  0  0  0
 22 14  2  0  0  0  0
 22 20  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  1  0  0  0
 23 24  1  6  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 23  1  0  0  0  0
 27 25  2  0  0  0  0
 28 24  1  0  0  0  0
 28 26  2  0  0  0  0
 29 17  2  0  0  0  0
 29 27  1  0  0  0  0
 30 18  2  0  0  0  0
 30 28  1  0  0  0  0
 31 21  1  0  0  0  0
 31 25  1  0  0  0  0
 32 22  1  0  0  0  0
 32 26  1  0  0  0  0
 33 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35 10  1  0  0  0  0
 36 15  1  0  0  0  0
 37 16  1  0  0  0  0
 38 17  1  0  0  0  0
 39 18  1  0  0  0  0
 40 31  2  0  0  0  0
 41 32  2  0  0  0  0
 42  2  1  0  0  0  0
 42 19  1  0  0  0  0
 43  3  1  0  0  0  0
 43 20  1  0  0  0  0
 23 44  1  1  0  0  0
 24 45  1  1  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb4552a4b8>

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3D SDF for #<Metabolite:0x00007fdb4552a4b8>

  Mrv1652305152103472D          

 45 50  0  0  1  0            999 V2000
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7717    0.6674    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9440    0.1576    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  4  1  0  0  0  0
 14  6  1  0  0  0  0
 15  8  2  0  0  0  0
 16  9  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19  5  2  0  0  0  0
 20  7  2  0  0  0  0
 21 13  2  0  0  0  0
 21 19  1  0  0  0  0
 22 14  2  0  0  0  0
 22 20  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  1  0  0  0
 23 24  1  6  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 23  1  0  0  0  0
 27 25  2  0  0  0  0
 28 24  1  0  0  0  0
 28 26  2  0  0  0  0
 29 17  2  0  0  0  0
 29 27  1  0  0  0  0
 30 18  2  0  0  0  0
 30 28  1  0  0  0  0
 31 21  1  0  0  0  0
 31 25  1  0  0  0  0
 32 22  1  0  0  0  0
 32 26  1  0  0  0  0
 33 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35 10  1  0  0  0  0
 36 15  1  0  0  0  0
 37 16  1  0  0  0  0
 38 17  1  0  0  0  0
 39 18  1  0  0  0  0
 40 31  2  0  0  0  0
 41 32  2  0  0  0  0
 42  2  1  0  0  0  0
 42 19  1  0  0  0  0
 43  3  1  0  0  0  0
 43 20  1  0  0  0  0
 23 44  1  1  0  0  0
 24 45  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0009208

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(C2=C(C(=O)C3=C1C(Cl)=C(O)C=C3O)C(OC)=CC(C)=C2)[C@@]1([H])C2=C(C(=O)C3=C1C(Cl)=C(O)C=C3O)C(OC)=CC(CO)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C32H24Cl2O9/c1-11-4-13-21(19(5-11)42-2)31(40)25-15(36)8-17(38)29(33)27(25)23(13)24-14-6-12(10-35)7-20(43-3)22(14)32(41)26-16(37)9-18(39)30(34)28(24)26/h4-9,23-24,35-39H,10H2,1-3H3/t23-,24-/m1/s1

> <INCHI_KEY>
MQMWBFUKNWTRJV-DNQXCXABSA-N

> <FORMULA>
C32H24Cl2O9

> <MOLECULAR_WEIGHT>
623.44

> <EXACT_MASS>
622.0797378

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
59.34527461530439

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9S,9'S)-1,1'-dichloro-2,2',4,4'-tetrahydroxy-7-(hydroxymethyl)-5,5'-dimethoxy-7'-methyl-9H,9'H,10H,10'H-[9,9'-bianthracene]-10,10'-dione

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
7.048026245333334

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.714180611587679

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.114729704146511

> <JCHEM_PKA_STRONGEST_BASIC>
-2.876143742187554

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
161.03509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9S,9'S)-1,1'-dichloro-2,2',4,4'-tetrahydroxy-7-(hydroxymethyl)-5,5'-dimethoxy-7'-methyl-9H,9'H-[9,9'-bianthracene]-10,10'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb4552a4b8>
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PDB for #<Metabolite:0x00007fdb4552a4b8>
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      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   33 Cl   UNK     0       8.907   1.246   0.000  0.00  0.00          Cl+0
HETATM   34 Cl   UNK     0       1.762   0.294   0.000  0.00  0.00          Cl+0
HETATM   35  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   44  H   UNK     0       6.668   0.770   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.001   0.770   0.000  0.00  0.00           H+0
CONECT    1   11                                                            
CONECT    2   42                                                            
CONECT    3   43                                                            
CONECT    4   11   13                                                       
CONECT    5   11   19                                                       
CONECT    6   12   14                                                       
CONECT    7   12   20                                                       
CONECT    8   15   17                                                       
CONECT    9   16   18                                                       
CONECT   10   12   35                                                       
CONECT   11    1    4    5                                                  
CONECT   12    6    7   10                                                  
CONECT   13    4   21   23                                                  
CONECT   14    6   22   24                                                  
CONECT   15    8   25   36                                                  
CONECT   16    9   26   37                                                  
CONECT   17    8   29   38                                                  
CONECT   18    9   30   39                                                  
CONECT   19    5   21   42                                                  
CONECT   20    7   22   43                                                  
CONECT   21   13   19   31                                                  
CONECT   22   14   20   32                                                  
CONECT   23   13   24   27   44                                             
CONECT   24   14   23   28   45                                             
CONECT   25   15   27   31                                                  
CONECT   26   16   28   32                                                  
CONECT   27   23   25   29                                                  
CONECT   28   24   26   30                                                  
CONECT   29   17   27   33                                                  
CONECT   30   18   28   34                                                  
CONECT   31   21   25   40                                                  
CONECT   32   22   26   41                                                  
CONECT   33   29                                                            
CONECT   34   30                                                            
CONECT   35   10                                                            
CONECT   36   15                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   31                                                            
CONECT   41   32                                                            
CONECT   42    2   19                                                       
CONECT   43    3   20                                                       
CONECT   44   23                                                            
CONECT   45   24                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

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3D PDB for #<Metabolite:0x00007fdb4552a4b8>
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SMILES for #<Metabolite:0x00007fdb4552a4b8>
[H][C@@]1(C2=C(C(=O)C3=C1C(Cl)=C(O)C=C3O)C(OC)=CC(C)=C2)[C@@]1([H])C2=C(C(=O)C3=C1C(Cl)=C(O)C=C3O)C(OC)=CC(CO)=C2
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INCHI for #<Metabolite:0x00007fdb4552a4b8>
InChI=1S/C32H24Cl2O9/c1-11-4-13-21(19(5-11)42-2)31(40)25-15(36)8-17(38)29(33)27(25)23(13)24-14-6-12(10-35)7-20(43-3)22(14)32(41)26-16(37)9-18(39)30(34)28(24)26/h4-9,23-24,35-39H,10H2,1-3H3/t23-,24-/m1/s1
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SynonymsNot Available
Molecular FormulaC32H24Cl2O9
Average Mass623.44
Monoisotopic Mass622.0797378
IUPAC Name(9S,9'S)-1,1'-dichloro-2,2',4,4'-tetrahydroxy-7-(hydroxymethyl)-5,5'-dimethoxy-7'-methyl-9H,9'H,10H,10'H-[9,9'-bianthracene]-10,10'-dione
Traditional Name(9S,9'S)-1,1'-dichloro-2,2',4,4'-tetrahydroxy-7-(hydroxymethyl)-5,5'-dimethoxy-7'-methyl-9H,9'H-[9,9'-bianthracene]-10,10'-dione
CAS Registry NumberNot Available
SMILES
[H][C@@]1(C2=C(C(=O)C3=C1C(Cl)=C(O)C=C3O)C(OC)=CC(C)=C2)[C@@]1([H])C2=C(C(=O)C3=C1C(Cl)=C(O)C=C3O)C(OC)=CC(CO)=C2
InChI Identifier
InChI=1S/C32H24Cl2O9/c1-11-4-13-21(19(5-11)42-2)31(40)25-15(36)8-17(38)29(33)27(25)23(13)24-14-6-12(10-35)7-20(43-3)22(14)32(41)26-16(37)9-18(39)30(34)28(24)26/h4-9,23-24,35-39H,10H2,1-3H3/t23-,24-/m1/s1
InChI KeyMQMWBFUKNWTRJV-DNQXCXABSA-N