Molecule ID: 21628409

IUPAC Name: (3S,6R)-6-[(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]-3-methyloxan-2-one

Description: The molecule is a withanolide that is (22R,25S)-22,26-epoxycholesta-1,4-dien-26-one substituted by an oxo group at position 3. Isolated from Paraminabea acronocephala,it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a coral metabolite. It is a delta-lactone, an organic heterotetracyclic compound, a withanolide, a cholestanoid and a 3-oxo-Delta(1),Delta(4)-steroid.

SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)[C@H]1CC[C@H](C)C(=O)O1

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

InChI: InChI=1S/C27H38O3/c1-16-5-10-24(30-25(16)29)17(2)21-8-9-22-20-7-6-18-15-19(28)11-13-26(18,3)23(20)12-14-27(21,22)4/h11,13,15-17,20-24H,5-10,12,14H2,1-4H3/t16-,17-,20-,21+,22-,23-,24+,26-,27+/m0/s1

Molecular Properties:
- Polar Surface Area: 43.4 Ų
- LogP: 6.7