Molecule ID: 53355243

IUPAC Name: (1R,2S,5R,6S,7S,10R,13S,14R)-7-[(2R,3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-6,14-dimethyl-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicosa-15,18-diene-9,17-dione

Description: The molecule is a withanolide that is 18,22:23,26-diepoxyergosta-1,4-diene substituted by oxo groups at positions 3, 18 and 26. 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 enone, an ergostanoid and a withanolide.

SMILES: C[C@@H]1[C@@H]([C@@H]2OC(=O)[C@H](C)[C@H]2C)OC(=O)[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@@H]2CC[C@H]13

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

InChI: InChI=1S/C28H36O5/c1-14-15(2)25(30)32-23(14)24-16(3)20-7-8-22-19-6-5-17-13-18(29)9-11-27(17,4)21(19)10-12-28(20,22)26(31)33-24/h9,11,13-16,19-24H,5-8,10,12H2,1-4H3/t14-,15-,16+,19-,20-,21+,22+,23-,24+,27+,28+/m1/s1

Molecular Properties:
- Polar Surface Area: 69.7 Ų
- LogP: 5.5