Molecule ID: 56649344

IUPAC Name: (1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-(hydroxymethyl)-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

Description: The molecule is a withanolide that is 27-deoxywithaferin A substituted by a hydroxy group at position 19. Isolated from Physalis longifolia, it exhibits antineoplastic activity. It has a role as an antineoplastic agent. It is a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid. It derives from a withaferin A.

SMILES: CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(CO)[C@H]4CC[C@]23C)C1

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

InChI: InChI=1S/C28H38O6/c1-14-11-21(33-25(32)15(14)2)16(3)18-5-6-19-17-12-24-28(34-24)23(31)8-7-22(30)27(28,13-29)20(17)9-10-26(18,19)4/h7-8,16-21,23-24,29,31H,5-6,9-13H2,1-4H3/t16-,17-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1

Molecular Properties:
- Polar Surface Area: 96.4 Ų
- LogP: 3.9