Molecule ID: 16680371

IUPAC Name: (1S,2R,6S,7R,9R,11S,12S,14R,16S,17S)-6-hydroxy-16-[(1R)-1-[(2S,3S)-3-hydroxy-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-8,15-dioxahexacyclo[9.8.0.02,7.07,9.012,17.014,16]nonadec-4-en-3-one

Description: The molecule is a withanolide that is the 23-hydroxy derivative of tubocapsanolide A. Isolated from Tubocapsicum anomalum, it exhibits cytotoxic activity. It has a role as an antineoplastic agent. It is a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a withanolide, a 23-hydroxy steroid and an epoxy steroid. It derives from a tubocapsanolide A.

SMILES: CC1=C(C)[C@H](O)[C@H]([C@@H](C)[C@@]23O[C@@H]2C[C@H]2[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]23C)OC1=O

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

InChI: InChI=1S/C28H36O7/c1-12-13(2)24(32)33-23(22(12)31)14(3)27-21(34-27)11-17-15-10-20-28(35-20)19(30)7-6-18(29)26(28,5)16(15)8-9-25(17,27)4/h6-7,14-17,19-23,30-31H,8-11H2,1-5H3/t14-,15-,16+,17+,19+,20-,21-,22+,23+,25+,26+,27-,28-/m1/s1

Molecular Properties:
- Polar Surface Area: 109.0 Ų
- LogP: 1.8