Molecule ID: 53355242

IUPAC Name: (3S,4S,5R)-5-[(1S,2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxypropyl]-3,4-dimethyloxolan-2-one

Description: The molecule is a withanolide that is the C-25 epimer of paraminabeolide D. It has been isolated from a Formosan soft coral Paraminabea acronocephala. It has a role as a coral metabolite. It is a gamma-lactone, an ergostanoid, a secondary alcohol, a withanolide and a 3-oxo-Delta(1),Delta(4)-steroid.

SMILES: C[C@@H]1[C@H]([C@@H](O)[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)OC(=O)[C@H]1C

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

InChI: InChI=1S/C28H40O4/c1-15-16(2)26(31)32-25(15)24(30)17(3)21-8-9-22-20-7-6-18-14-19(29)10-12-27(18,4)23(20)11-13-28(21,22)5/h10,12,14-17,20-25,30H,6-9,11,13H2,1-5H3/t15-,16-,17-,20-,21+,22-,23-,24-,25+,27-,28+/m0/s1

Molecular Properties:
- Polar Surface Area: 63.6 Ų
- LogP: 6.2