ChemSpider 2D Image | SILIBININ A DIHEMISUCCINATE | C33H30O16

SILIBININ A DIHEMISUCCINATE

  • Molecular FormulaC33H30O16
  • Average mass682.582 Da
  • Monoisotopic mass682.153381 Da
  • ChemSpider ID132833

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

34482-56-9 [RN]
4-{[(2R,3R)-6-{(2R,3R)-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 [ACD/IUPAC Name]
4-{[(2R,3R)-6-{(2R,3R)-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-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-{[(2R,3R)-6-{(2R,3R)-3-[(3-carboxypropanoyl)oxy]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromén-2-yl}-3-(4-hydroxy-3-méthoxyphényl)-2,3-dihydro-1,4-benzodioxin-2-yl]méthoxy}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[[(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] ester [ACD/Index Name]
SILIBININ A DIHEMISUCCINATE
4-[(2R,3R)-5,7-dihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-4-oxobutanoyl)oxymethyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-4-oxochroman-3-yl]oxy-4-oxobutanoic acid
4-[(2R,3R)-5,7-dihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxy-phenyl)-3-[(4-hydroxy-4-oxo-butanoyl)oxymethyl]-2,3-dihydro-1,4-benzodioxin-7-yl]-4-oxo-chroman-3-yl]oxy-4-oxo-butanoic acid
4-[(2R,3R)-5,7-dihydroxy-2-[(2R,3R)-3-[(4-hydroxy-4-keto-butanoyl)oxymethyl]-2-(4-hydroxy-3-methoxy-phenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-4-keto-chroman-3-yl]oxy-4-keto-butyric acid
4-[[(2R,3R)-5,7-dihydroxy-2-[(2R,3R)-3-[(4-hydroxy-1,4-dioxobutoxy)methyl]-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-4-oxo-3-chromanyl]oxy]-4-oxobutanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

53N75P67NW [DBID]
UNII:53N75P67NW [DBID]
UNII-53N75P67NW [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 961.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 146.6±3.0 kJ/mol
Flash Point: 307.7±27.8 °C
Index of Refraction: 1.687
Molar Refractivity: 160.1±0.4 cm3
#H bond acceptors: 16
#H bond donors: 5
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.59
ACD/LogD (pH 7.4): -2.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 242 Å2
Polarizability: 63.5±0.5 10-24cm3
Surface Tension: 93.2±5.0 dyne/cm
Molar Volume: 420.2±5.0 cm3

Click to predict properties on the Chemicalize site


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