Molecule ID: 56926116

IUPAC Name: (1S,2R,5S,6S,7R,9R,11S,12S,15R,16S,18S)-6,18-dihydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-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 4, 11 and 27, a methoxy group at position 3 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 metabolite and a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, an 11beta-hydroxy steroid, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid.

SMILES: CO[C@H]1CC(=O)[C@]2(C)[C@@H]3[C@@H](C[C@H]4O[C@]42[C@H]1O)[C@@H]1CC[C@H]([C@H](C)[C@H]2CC(C)=C(CO)C(=O)O2)[C@@]1(C)C[C@@H]3O

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

InChI: InChI=1S/C29H42O8/c1-13-8-20(36-26(34)16(13)12-30)14(2)17-6-7-18-15-9-23-29(37-23)25(33)21(35-5)10-22(32)28(29,4)24(15)19(31)11-27(17,18)3/h14-15,17-21,23-25,30-31,33H,6-12H2,1-5H3/t14-,15-,17+,18-,19-,20+,21-,23+,24+,25-,27+,28+,29-/m0/s1

Molecular Properties:
- Polar Surface Area: 126.0 Ų
- LogP: 2.0