3,12-Dicaffeoyl-7-deoxycholic acid

Molecular Formula: C₄₂H₅₂O₁₀

InChI: InChI=1/C42H52O10/c1-24(4-15-38(47)48)30-11-12-31-29-10-9-27-22-28(51-39(49)16-7-25-5-13-33(43)35(45)20-25)18-19-41(27,2)32(29)23-37(42(30,31)3)52-40(50)17-8-26-6-14-34(44)36(46)21-26/h5-8,13-14,16-17,20-21,24,27-32,37,43-46H,4,9-12,15,18-19,22-23H2,1-3H3,(H,47,48)/b16-7+,17-8+/t24-,27-,28-,29+,30-,31+,32+,37+,41+,42-/m1/s1/f/h47H

InChIKey: InChIKey=OPPXUUPVPNHUSC-LABLRRIGDV
SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)OC(=O)C=CC5=CC(=C(C=C5)O)O)C)OC(=O)C=CC6=CC(=C(C=C6)O)O)C

Names:
    AIDS-123413
    AIDS123413
    (4R)-4-[(3R,5R,8S,9S,10S,12S,13R,14S,17R)-3,12-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
    3,12-Dicaffeoyl-7-deoxycholic acid

Registries:
    PubChem CID 6476980
    PubChem ID 219685