3-O-β-D-glucoside digitoxigenin

Chemical Formula:

C₂₉H₄₄O₉

Molecular Weight:

536.661 Daltons

Monoisotopic Mass:

536.2985330113 Daltons

SMILES:

CC56(CCC(OC1(OC(CO)C(O)C(O)C(O)1))CC(CCC4(C(CCC3(C)(C(C2(COC(=O)C=2))CCC(O)34))5))6)

InChI:

1S/C29H44O9/c1-27-8-5-17(37-26-25(34)24(33)23(32)21(13-30)38-26)12-16(27)3-4-20-19(27)6-9-28(2)18(7-10-29(20,28)35)15-11-22(31)36-14-15/h11,16-21,23-26,30,32-35H,3-10,12-14H2,1-2H3/t16?,17?,18?,19-,20?,21?,23+,24?,25+,26?,27?,28?,29?/m0/s1

InChIKey:

CMHWMOGWFZWDMR-XIGSSYLYSA-N

Synonyms

glucodigitoxigenin
digitoxigenin glucoside
digitoxigenin-beta-d-glucoside

Databases

MetaCyc: CPD-10536

PubChem (CID): 25202015 15558776

Seed: cpd22705

MetaNetX: MNXM14610