Molecule ID: 21772319

IUPAC Name: (3S,5R,9R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5,9-trihydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

Description: The molecule is an ergostanoid that is (22E)-ergosta-7,22-diene substituted by hydroxy groups at positions 3, 5 and 9 and an oxo group at position 6 (the 3beta,5alpha stereoisomer). It has been isolated from Aspergillus ochraceus. It has a role as an Aspergillus metabolite. It is a 3beta-hydroxy steroid, a 5alpha-hydroxy steroid, a 9-hydroxy steroid, a 6-oxo steroid, an ergostanoid and a tertiary alpha-hydroxy ketone.

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

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

InChI: InChI=1S/C28H44O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,29,31-32H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,22-,25+,26+,27+,28-/m0/s1

Molecular Properties:
- Polar Surface Area: 77.8 Ų
- LogP: 4.5