Molecule ID: 50899856

IUPAC Name: (3S,5R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

Description: The molecule is an ergostanoid that is (5alpha)-ergosta-8,24(28)-diene substituted by a beta-hydroxy group at position 3 and an oxo group at position 7. It has been isolated from Aspergillus ochraceus. It has a role as an Aspergillus metabolite. It is a 3beta-hydroxy steroid, a 7-oxo steroid and an ergostanoid. It derives from a hydride of a 5alpha-ergostane.

SMILES: C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3=O)C(C)C

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

InChI: InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h17,19-23,29H,3,7-16H2,1-2,4-6H3/t19-,20-,21+,22-,23+,27+,28-/m1/s1

Molecular Properties:
- Polar Surface Area: 37.3 Ų
- LogP: 7.1