Molecule ID: 56833654

IUPAC Name: (1S,2S,10R,11R,14R,15R,16S,17S,21S,23R)-17,21-dihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,22-dioxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-4,8-diene-7,12-dione

Description: The molecule is a triterpenoid saponin of the class of cucurbitane glycosides isolated from the roots of Machilus yaoshansis. It has a role as a plant metabolite. It is a triterpenoid saponin, a hexacyclic triterpenoid, a beta-D-glucoside and a monosaccharide derivative.

SMILES: C[C@H]1[C@H]2[C@@H](C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O[C@@]2(O)CC(C)(C)O[C@@]12O

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

InChI: InChI=1S/C36H52O12/c1-16-24-20(47-35(43)15-30(2,3)48-36(16,35)44)12-32(6)22-10-9-17-18(34(22,8)23(38)13-33(24,32)7)11-19(28(42)31(17,4)5)45-29-27(41)26(40)25(39)21(14-37)46-29/h9,11,16,18,20-22,24-27,29,37,39-41,43-44H,10,12-15H2,1-8H3/t16-,18+,20+,21+,22-,24-,25+,26-,27+,29+,32-,33+,34-,35-,36-/m0/s1

Molecular Properties:
- Polar Surface Area: 192.0 Ų
- LogP: 1.2