ChemSpider 2D Image | Salvianolicacid B | C36H30O16

Salvianolicacid B

  • Molecular FormulaC36H30O16
  • Average mass718.614 Da
  • Monoisotopic mass718.153381 Da
  • ChemSpider ID23089615

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(2R)-2-({(2E)-3-[(2R,3S)-3-{[1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]-2-propenoyl}oxy)-3-(3,4-dihydroxyphenyl)propanoic acid [ACD/IUPAC Name]
(2R)-2-({(2E)-3-[(2R,3S)-3-{[1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]-2-propenoyl}oxy)-3-(3,4-dihydroxyphenyl)propansäure [German] [ACD/IUPAC Name]
(2R)-2-({(2E)-3-[(2R,3S)-3-{[1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl}oxy)-3-(3,4-dihydroxyphenyl)propanoic acid
(2R)-2-({(2E)-3-[(2S,3S)-3-{[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl}oxy)-3-(3,4-dihydroxyphenyl)propanoic acid
3-Benzofurancarboxylic acid, 4-[(1E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propen-1-yl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-, 3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl] es ter, (2R,3S)- [ACD/Index Name]
3-benzofurancarboxylic acid, 4-[(1E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propen-1-yl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-, 3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl] ester, (2S,3S)-
Acide (2R)-2-({(2E)-3-[(2R,3S)-3-{[1-carboxy-2-(3,4-dihydroxyphényl)éthoxy]carbonyl}-2-(3,4-dihydroxyphényl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]-2-propenoyl}oxy)-3-(3,4-dihydroxyphényl)propanoïqu e [French] [ACD/IUPAC Name]
Salvianolicacid B
115939-25-8 [RN]
MFCD07779133 [MDL number]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 1020.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 156.1±3.0 kJ/mol
Flash Point: 322.1±27.8 °C
Index of Refraction: 1.739
Molar Refractivity: 176.8±0.3 cm3
#H bond acceptors: 16
#H bond donors: 9
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 2.14
ACD/LogD (pH 5.5): -2.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 278 Å2
Polarizability: 70.1±0.5 10-24cm3
Surface Tension: 96.3±3.0 dyne/cm
Molar Volume: 438.8±3.0 cm3

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