Molecule ID: 56926295

IUPAC Name: (2R)-2-[(1S)-1-[(3R,8S,9S,13S,14S,17R)-3-hydroxy-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[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 beta-D-glucoside, a delta-lactone, a 3alpha-hydroxy steroid, a monosaccharide derivative and a steroid saponin.

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]4CC(=O)C5=C(CC[C@@H](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][Branch2][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][C][C][C@@H1][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/C33H48O10/c1-15-17(14-41-32-30(39)29(38)28(37)27(13-34)43-32)10-26(42-31(15)40)16(2)23-6-7-24-21-12-25(36)22-11-18(35)4-5-19(22)20(21)8-9-33(23,24)3/h16,18,20-21,23-24,26-30,32,34-35,37-39H,4-14H2,1-3H3/t16-,18+,20+,21+,23+,24-,26+,27+,28+,29-,30+,32+,33+/m0/s1

Molecular Properties:
- Polar Surface Area: 163.0 Ų
- LogP: 1.8