Molecule ID: 51041306

IUPAC Name: (8S,9S,13R,14S,17R)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-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 24-methylene-19-norcholesta-1,3,5(10)-triene 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: C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C)C(C)C

SELFIES: [C][=C][Branch2][Ring2][Branch1][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][C][Branch1][C][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/h9,11,16-17,19,23-26,28H,3,6-8,10,12-15H2,1-2,4-5H3/t19-,23-,24-,25-,26+,27-/m1/s1

Molecular Properties:
- Polar Surface Area: 20.2 Ų
- LogP: 9.2