Mrv1652305152102262D
34 35 0 0 1 0 999 V2000
-8.1194 4.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7604 4.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2203 1.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9383 2.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2981 2.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8342 0.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2702 2.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8223 3.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2822 0.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6412 0.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0768 -0.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0002 1.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 0.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5522 1.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4633 2.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5673 4.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4752 0.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1932 1.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3592 1.6656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9112 2.2787 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6141 0.8810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5243 1.7267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8961 -0.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1781 -0.8853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1043 2.4502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 6 2 0 0 0 0
10 9 1 0 0 0 0
11 8 1 0 0 0 0
12 8 1 0 0 0 0
13 6 1 0 0 0 0
14 7 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 9 1 0 0 0 0
21 1 1 0 0 0 0
21 2 1 0 0 0 0
21 10 2 0 0 0 0
22 3 1 0 0 0 0
22 11 1 0 0 0 0
22 15 2 0 0 0 0
23 4 1 0 0 0 0
23 12 2 0 0 0 0
23 16 1 0 0 0 0
24 17 1 0 0 0 0
24 20 2 0 0 0 0
25 13 2 0 0 0 0
25 24 1 0 0 0 0
26 14 2 0 0 0 0
26 25 1 0 0 0 0
27 18 1 0 0 0 0
28 5 1 6 0 0 0
28 19 1 0 0 0 0
28 27 1 0 0 0 0
29 20 1 0 0 0 0
29 26 1 0 0 0 0
27 30 1 6 0 0 0
28 31 1 6 0 0 0
32 12 1 0 0 0 0
33 15 1 0 0 0 0
27 34 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0007170
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC1=CNC2=CC=CC=C12)=C(\C)CC[C@@]([H])(O)[C@@](C)(O)CCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C28H41NO2/c1-21(2)10-9-19-28(5,31)27(30)18-16-23(4)12-8-11-22(3)15-17-24-20-29-26-14-7-6-13-25(24)26/h6-7,10,12-15,20,27,29-31H,8-9,11,16-19H2,1-5H3/b22-15+,23-12+/t27-,28+/m1/s1
> <INCHI_KEY>
QSCZFXVTYWFEJV-IQRZJAOQSA-N
> <FORMULA>
C28H41NO2
> <MOLECULAR_WEIGHT>
423.641
> <EXACT_MASS>
423.313729564
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
72
> <JCHEM_AVERAGE_POLARIZABILITY>
52.59216288499852
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(6S,7R,10E,14E)-16-(1H-indol-3-yl)-2,6,10,14-tetramethylhexadeca-2,10,14-triene-6,7-diol
> <ALOGPS_LOGP>
6.45
> <JCHEM_LOGP>
6.717232552666665
> <ALOGPS_LOGS>
-5.81
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.095908159311854
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.725225640812834
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2115662024038896
> <JCHEM_POLAR_SURFACE_AREA>
56.25
> <JCHEM_REFRACTIVITY>
135.06570000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.54e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(6S,7R,10E,14E)-16-(1H-indol-3-yl)-2,6,10,14-tetramethylhexadeca-2,10,14-triene-6,7-diol
> <JCHEM_VEBER_RULE>
0
$$$$