Molecule ID: 11090531

IUPAC Name: (3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

Description: The molecule is a 3beta-sterol having double bonds in the 5-, 7- and 22-positions and a methylene group at position 24. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a hydride of a 5alpha-ergostane.

SMILES: C=C(/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

SELFIES: [C][=C][Branch2][Ring2][Branch2][/C][=C][/C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][Branch1][C][C][C]

InChI: InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18,20,22,24-26,29H,3,11-17H2,1-2,4-6H3/b8-7+/t20-,22+,24-,25+,26+,27+,28-/m1/s1

Molecular Properties:
- Polar Surface Area: 20.2 Ų
- LogP: 7.7