Molecule ID: 10484681

IUPAC Name: [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2S,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-7-hydroxy-2,6,6,10-tetramethyl-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Description: The molecule is a triterpenoid saponin that is 24,25-epoxy-13,30-cyclodammarane-3,7,23-triol attached to a 6-O-acetyl-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 a beta-D-glucoside, an acetate ester, an epoxide, a monosaccharide derivative, a pentacyclic triterpenoid, a triterpenoid saponin and a secondary alcohol.

SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H](C)C[C@@H](O)[C@@H]4OC4(C)C)[C@@]32C)[C@H](O)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C38H62O10/c1-19(15-22(40)31-34(5,6)48-31)21-9-14-38-18-37(21,38)13-10-24-35(7)12-11-26(41)33(3,4)25(35)16-27(36(24,38)8)47-32-30(44)29(43)28(42)23(46-32)17-45-20(2)39/h19,21-32,40-44H,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: 158.0 Ų
- LogP: 4.4