Molecule ID: 53262739

IUPAC Name: (2R)-2-[(1S)-1-[(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]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one

Description: The molecule is a withanolide that is (22R)-22,26-epoxyergosta-1,4,24-triene substituted by oxo groups at positions 3 and 26. Isolated from Paraminabea acronocephala, it exhibits antineoplastic and anti-inflammatory activities. It has a role as an anti-inflammatory agent, an antineoplastic agent and a coral metabolite. It is a withanolide, a delta-lactone, an organic heterotetracyclic compound, an ergostanoid and a 3-oxo-Delta(1),Delta(4)-steroid.

SMILES: CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)C1

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

InChI: InChI=1S/C28H38O3/c1-16-14-25(31-26(30)17(16)2)18(3)22-8-9-23-21-7-6-19-15-20(29)10-12-27(19,4)24(21)11-13-28(22,23)5/h10,12,15,18,21-25H,6-9,11,13-14H2,1-5H3/t18-,21-,22+,23-,24-,25+,27-,28+/m0/s1

Molecular Properties:
- Polar Surface Area: 43.4 Ų
- LogP: 6.6