Molecule ID: 10078587

IUPAC Name: [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-15-[(2S,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-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 esterified to the corresponding acetate at position 3 and 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, a monosaccharide derivative, a pentacyclic triterpenoid, a triterpenoid saponin, an epoxide and a secondary alcohol.

SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3C(C)(C)[C@H](OC(C)=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][#Branch1][O][C@@H1][C][C@H1][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C][C@][Ring1][N][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][Ring2][Ring1][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][=N][O]

InChI: InChI=1S/C40H64O11/c1-20(16-24(43)33-36(6,7)51-33)23-10-15-40-19-39(23,40)14-11-26-37(8)13-12-28(48-22(3)42)35(4,5)27(37)17-29(38(26,40)9)50-34-32(46)31(45)30(44)25(49-34)18-47-21(2)41/h20,23-34,43-46H,10-19H2,1-9H3/t20-,23-,24+,25+,26+,27-,28+,29+,30+,31-,32+,33-,34-,37+,38-,39+,40+/m0/s1

Molecular Properties:
- Polar Surface Area: 165.0 Ų
- LogP: 5.0