Molecule ID: 51041305

IUPAC Name: (8S,9S,13R,14S,17R)-13-methyl-17-[(E,2R)-4-(2-methylcyclopropyl)but-3-en-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 24,26-cyclo-19-norcholesta-1,3,5(10),22-tetraene substituted by a hydroxy group at position 3. It is isolated from the Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite. It is a 3-hydroxy steroid and a member of cyclopropanes.

SMILES: CC1CC1/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C

SELFIES: [C][C][C][C][Ring1][Ring1][/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/C26H36O/c1-16(4-5-18-14-17(18)2)24-10-11-25-23-8-6-19-15-20(27)7-9-21(19)22(23)12-13-26(24,25)3/h4-5,7,9,15-18,22-25,27H,6,8,10-14H2,1-3H3/b5-4+/t16-,17?,18?,22-,23-,24-,25+,26-/m1/s1

Molecular Properties:
- Polar Surface Area: 20.2 Ų
- LogP: 7.8