Silibinin dihemisuccinate

HCID 150709

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Basic information

CAS: 34482-56-9
Standard SMILES: COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4OC(=O)CCC(=O)O)ccc3O[C@@H]2COC(=O)CCC(=O)O)ccc1O
InChIKey: JXTPWYSSFFOISU-BMSWWXRLSA-N
Molecular formula: C33H30O16
Average molar mass: 682.6 g/mol
Monoisotopic mass: 682.15338487

Names & identifiers

Preferred name: Silibinin dihemisuccinate
IUPAC: 4-[[(2R,3R)-6-[(2R,3R)-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

Names & synonyms

Silybin dihemisuccinate53N75P67NWSilibinin dihemisuccinateRefChem:931738AAI486QVJO34482-56-9silibinin a dihemisuccinateUNII-53N75P67NWSILYBIN A HEMISUCCINATE4-(((2R,3R)-6-((2R,3R)-3-((3-Carboxypropanoyl)oxy)-5,7-dihydroxy-4-oxochroman-2-yl)-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methoxy)-4-oxobutanoic acid4-[[(2R,3R)-6-[(2R,3R)-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 acidQ27261117

Show more names

BUTANEDIOIC ACID, 1-(((2R,3R)-6-((2R,3R)-3-(3-CARBOXY-1-OXOPROPOXY)-3,4-DIHYDRO-5,7-DIHYDROXY-4-OXO-2H-1-BENZOPYRAN-2-YL)-2,3-DIHYDRO-3-(4-HYDROXY-3-METHOXYPHENYL)-1,4-BENZODIOXIN-2-YL)METHYL) ESTERButanedioic acid, mono((6-(3-(3-carboxy-1-oxopropoxy)-3,4-dihydro-5,7-dihydroxy-4-oxo-2H-1-benzopyran-2-yl)-2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-1,4-benzodioxin-2-yl)methyl) ester, (2R-(2alpha,3beta,6(2R*,3R*)))-

Database identifiers

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 242 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 16
Rotatable bonds: 14
Heavy atoms: 49
Formal charge: 0
Complexity: 1,210

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