Molecule ID: 21628410

IUPAC Name: [(8R,9S,10R,13R,14S,17R)-10-methyl-17-[(1S)-1-[(2R,5S)-5-methyl-6-oxooxan-2-yl]ethyl]-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl acetate

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 and an acetoxy group at position 18. 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, a cholestanoid, an organic heterotetracyclic compound, a withanolide, an enone and an acetate ester.

SMILES: CC(=O)OC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2[C@H](C)[C@H]1CC[C@H](C)C(=O)O1

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

InChI: InChI=1S/C29H40O5/c1-17-5-10-26(34-27(17)32)18(2)23-8-9-25-22-7-6-20-15-21(31)11-13-28(20,4)24(22)12-14-29(23,25)16-33-19(3)30/h11,13,15,17-18,22-26H,5-10,12,14,16H2,1-4H3/t17-,18-,22+,23+,24-,25-,26+,28-,29-/m0/s1

Molecular Properties:
- Polar Surface Area: 69.7 Ų
- LogP: 5.9