Molecule ID: 56926207

IUPAC Name: (2R)-2-[(1S)-1-[(6S,8S,9S,13S,14S,17R)-1,6-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one

Description: The molecule is a steroid saponin that is the monosaccharide derivative of the 19-norwithanolide. 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 steroid saponin, a beta-D-glucoside, a delta-lactone, a 1-hydroxy steroid, a 6alpha-hydroxy steroid and a monosaccharide derivative.

SMILES: CC1=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H](O)c5cccc(O)c5[C@H]4CC[C@]23C)OC1=O

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

InChI: InChI=1S/C33H46O10/c1-15-17(14-41-32-30(39)29(38)28(37)26(13-34)43-32)11-25(42-31(15)40)16(2)21-7-8-22-20-12-24(36)19-5-4-6-23(35)27(19)18(20)9-10-33(21,22)3/h4-6,16,18,20-22,24-26,28-30,32,34-39H,7-14H2,1-3H3/t16-,18-,20+,21+,22-,24-,25+,26+,28+,29-,30+,32+,33+/m0/s1

Molecular Properties:
- Polar Surface Area: 166.0 Ų
- LogP: 2.8