Molecule ID: 10101210

IUPAC Name: [(1S,2R,3R,5R,7R,10S,11R,14R,15S)-2,6,6,10-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] acetate

Description: The molecule is a triterpenoid saponin that is 13,30-cyclodammarane-3,7,23,24,25-pentol esterified to the corresponding acetate at position 3 and attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Dysoxylum cumingianum, it exhibits antileukemic activity. It has a role as an antineoplastic agent and a plant metabolite. It is an acetate ester, a monosaccharide derivative, a pentacyclic triterpenoid, a triterpenoid saponin, a beta-D-glucoside and a secondary alcohol.

SMILES: CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@@H](O)[C@H](O)C(C)(C)O)[C@]3(C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@H]2C1(C)C

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

InChI: InChI=1S/C38H64O11/c1-19(15-22(41)31(45)34(5,6)46)21-9-14-38-18-37(21,38)13-10-24-35(7)12-11-26(47-20(2)40)33(3,4)25(35)16-27(36(24,38)8)49-32-30(44)29(43)28(42)23(17-39)48-32/h19,21-32,39,41-46H,9-18H2,1-8H3/t19-,21-,22+,23+,24+,25-,26+,27+,28+,29-,30+,31-,32-,35+,36-,37+,38+/m0/s1

Molecular Properties:
- Polar Surface Area: 186.0 Ų
- LogP: 4.0