Molecule ID: 10053853

IUPAC Name: [(2R,3S,4R,5S,6S)-5-hydroxy-2-[[(3S,5R,9R,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxan-3-yl] acetate

Description: The molecule is a cardenolide glycoside that is the 7,8-dehydroderivative of cerberin. Isolated from Cerbera manghas, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a cardenolide glycoside and a monosaccharide derivative.

SMILES: CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC=C4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H]1OC(C)=O

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

InChI: InChI=1S/C32H46O9/c1-17-26(35)27(37-5)28(40-18(2)33)29(39-17)41-21-8-11-30(3)20(15-21)6-7-24-23(30)9-12-31(4)22(10-13-32(24,31)36)19-14-25(34)38-16-19/h7,14,17,20-23,26-29,35-36H,6,8-13,15-16H2,1-5H3/t17-,20+,21-,22+,23-,26-,27+,28-,29-,30-,31+,32-/m0/s1

Molecular Properties:
- Polar Surface Area: 121.0 Ų
- LogP: 2.3