Molecule ID: 51041307

IUPAC Name: (8S,9S,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

Description: The molecule is a 3-hydroxy steroid that is (22E,24S)-24-methyl-19-norcholesta-1,3,5(10),22-tetraene substituted by a hydroxy group at position 3. It is isolated from Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite.

SMILES: CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C

SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][C][C][/C][=C][/C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@H1][Ring1][O][C][C][C@][Ring2][Ring1][C][Ring1][#C][C]

InChI: InChI=1S/C27H40O/c1-17(2)18(3)6-7-19(4)25-12-13-26-24-10-8-20-16-21(28)9-11-22(20)23(24)14-15-27(25,26)5/h6-7,9,11,16-19,23-26,28H,8,10,12-15H2,1-5H3/b7-6+/t18-,19-,23-,24-,25-,26+,27-/m1/s1

Molecular Properties:
- Polar Surface Area: 20.2 Ų
- LogP: 8.6