3,7-Dicaffeoylcholic acid & 3,12-Dicaffeoylcholic acid

Molecular Formula: C₈₄H₁₀₄O₂₁

InChI: InChI=1/C42H52O11.C42H52O10/c1-23(4-13-37(48)49)28-9-10-29-40-30(22-36(47)42(28,29)3)41(2)17-16-27(52-38(50)14-7-24-5-11-31(43)33(45)18-24)20-26(41)21-35(40)53-39(51)15-8-25-6-12-32(44)34(46)19-25;1-24(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/h5-8,11-12,14-15,18-19,23,26-30,35-36,40,43-47H,4,9-10,13,16-17,20-22H2,1-3H3,(H,48,49);5-8,13-14,16-17,20-21,24,27-32,37,43-46H,4,9-12,15,18-19,22-23H2,1-3H3,(H,47,48)/b14-7+,15-8+;16-7+,17-8+/t23u,26u,27-,28u,29u,30u,35-,36+,40?,41+,42-;24u,27u,28-,29u,30u,31u,32u,37+,41+,42-/m11/s1/f/h48H;47H

InChIKey: InChIKey=UFNIRNKWUWPDHR-AQHXSGFODF
SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)OC(=O)C=CC5=CC(=C(C=C5)O)O)C)OC(=O)C=CC6=CC(=C(C=C6)O)O)O)C.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-123415
    AIDS123415
    3,7-Dicaffeoylcholic acid & 3,12-Dicaffeoylcholic acid
    4-[(3R,10S,12S,13R)-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; 4-[(3R,7R,10S,12S,13R)-3,7-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-12-hydroxy-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

Registries:
    PubChem CID 6476982
    PubChem ID 219687