Description
IUPAC Name: [(3S,5R,8R,9S,10S,11S,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
InChI: InChI=1S/C26H34O7/c1-14(27)33-17-8-10-24(2)16(12-17)5-6-19-21(24)22(29)23(30)25(3)18(9-11-26(19,25)31)15-4-7-20(28)32-13-15/h4,7,13,16-19,21-22,29,31H,5-6,8-12H2,1-3H3/t16-,17+,18-,19-,21-,22+,24+,25+,26+/m1/s1
InChIKey: QXXMSIJXDTVQBY-VDFARBNLSA-N
Canonical SMILES: CC(=O)OC1CCC2(C(C1)CCC3C2C(C(=O)C4(C3(CCC4C5=COC(=O)C=C5)O)C)O)C
Isomeric SMILES: CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2[C@@H](C(=O)[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)C
Synonyms: Acetylarenobufagin; 184673-79-8; CHEMBL2069021; HY-N6905; AKOS040732373; DA-60725; TS-07677; CS-0100523
Botanical Source: Bufonis Venenum