Molecule ID: 57403080

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

Description: The molecule is a withanolide that is 5,6:22,26-diepoxyergost-24-ene substituted by hydroxy groups at positions 3, 4 and 27 and oxo groups at positions 1 and 26. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, a 3beta-hydroxy steroid, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid.

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

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

InChI: InChI=1S/C28H40O7/c1-13-9-21(34-25(33)16(13)12-29)14(2)17-5-6-18-15-10-23-28(35-23)24(32)20(30)11-22(31)27(28,4)19(15)7-8-26(17,18)3/h14-15,17-21,23-24,29-30,32H,5-12H2,1-4H3/t14-,15-,17+,18-,19-,20-,21+,23+,24-,26+,27-,28-/m0/s1

Molecular Properties:
- Polar Surface Area: 117.0 Ų
- LogP: 2.8