Description
IUPAC Name: 5-[(3S,5R,8R,9S,10R,13R,14S,17R)-3,14-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
InChI: InChI=1S/C24H34O5/c1-22-9-7-19-20(4-3-16-12-17(26)6-10-23(16,19)14-25)24(22,28)11-8-18(22)15-2-5-21(27)29-13-15/h2,5,13,16-20,25-26,28H,3-4,6-12,14H2,1H3/t16-,17+,18-,19+,20-,22-,23-,24+/m1/s1
InChIKey: AXTYMYOHGWVSQN-KLAFWMLLSA-N
Canonical SMILES: CC12CCC3C(C1(CCC2C4=COC(=O)C=C4)O)CCC5C3(CCC(C5)O)CO
Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@H]5[C@@]3(CC[C@@H](C5)O)CO
Synonyms: 19-Hydroxybufalin; 39844-86-5; 5-[(3S,5R,8R,9S,10R,13R,14S,17R)-3,14-Dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one; HY-N7019; AKOS040760191; DA-49138; MS-26869; PD158127; …
Botanical Source: Bufonis Venenum