Silybin dihemisuccinate

4-[[(3R)-6-[(2R)-3-(3-carboxypropanoyloxy)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-4-oxobutanoic acid

Also Known As: Silybin dihemisuccinate|4-{[(3r)-6-{(2r)-3-[(3-carboxypropanoyl)oxy]-5,7-dihydroxy-4-oxo-3,4-dihydro-2h-chromen-2-yl}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy}-4-oxobutanoic acid|4-[[(3R)-6-[(2R)-5,7-dihydroxy-3-(4-hydroxy-4-oxobutanoyl)oxy-4-oxo-2,3-dihydrochromen-2-yl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-4-oxobutanoic acid|4-{[(3R)-6-{(2R)-3-[(3-Carboxypropanoyl)oxy]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy}-4-oxobutanoic acid|4-{[6-{3-[(3-Carboxypropanoyl)oxy]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy}-4-oxobutanoic acid

Molecular Formula	C33H30O16
Molecular Weight	682.1534 g/mol
LogP	2.4
Topological Polar Surface Area	242.0 Ų
Hydrogen Bond Donors	5
Hydrogen Bond Acceptors	16
Rotatable Bonds	14
Exact Mass	682.1534
Monoisotopic Mass	682.1534
Heavy Atoms	49
Complexity	1210.0

Chemical Identifiers

CAS Number	7782-72-1
SMILES	COC1=C(C=CC(=C1)[C@@H]2C(OC3=C(O2)C=C(C=C3)[C@@H]4C(C(=O)C5=C(C=C(C=C5O4)O)O)OC(=O)CCC(=O)O)COC(=O)CCC(=O)O)O
InChIKey	JXTPWYSSFFOISU-KRNSKHGTSA-N