Molecule ID: 50899855

IUPAC Name: (3S,5R,10S,11R,13R,14R,17R)-3,11-dihydroxy-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 hydroxy groups a positions 3 and 11 and an oxo group at position 7 (the 3beta,11alpha stereoisomer). It has been isolated from Aspergillus ochraceus. It has a role as an Aspergillus metabolite. It is a 3beta-hydroxy steroid, an 11alpha-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([C@H](O)C[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3=O)C(C)C

SELFIES: [C][=C][Branch2][Ring2][=N][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][Branch1][N][C@H1][Branch1][C][O][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][P][=O][C][Branch1][C][C][C]

InChI: InChI=1S/C28H44O3/c1-16(2)17(3)7-8-18(4)21-9-10-22-25-23(30)14-19-13-20(29)11-12-27(19,5)26(25)24(31)15-28(21,22)6/h16,18-22,24,29,31H,3,7-15H2,1-2,4-6H3/t18-,19-,20+,21-,22+,24-,27+,28-/m1/s1

Molecular Properties:
- Polar Surface Area: 57.5 Ų
- LogP: 5.8