ChemSpider 2D Image | (2S,3S,4S,5R,6S)-6-[3-[2-[[3-[3-[(2S,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3-oxo-propyl]-4-methyl-5-[(E)-(4-methyl-5-oxo-3-vinyl-pyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(E)-(3-methyl-5-oxo-4-vinyl-pyrrol-2-ylidene)methyl]-1H-pyrrol-3-yl]propanoyloxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate | C45H50N4O18

(2S,3S,4S,5R,6S)-6-[3-[2-[[3-[3-[(2S,3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3-oxo-propyl]-4-methyl-5-[(E)-(4-methyl-5-oxo-3-vinyl-pyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(E)-(3-methyl-5-oxo-4-vinyl-pyrrol-2-ylidene)methyl]-1H-pyrrol-3-yl]propanoyloxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate

  • Molecular FormulaC45H50N4O18
  • Average mass934.896 Da
  • Monoisotopic mass934.313110 Da
  • ChemSpider ID26331192

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

1,1'-di-O-{3,3'-[8-(carboxyethyl)-2,17-diethenyl-2,7,13,18-tetramethyl-1,19-dioxo-21,24-dihydrobila-4,15-diene-8,12-diyl]dipropanoyl}bis(β-D-glucopyranuronate)
bilirubin-bisglucuronoside
bis(β-glucosyluronate)bilirubin
bis(β-glucosyluronate)bilirubinilirubin-bisglucuronoside

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

Density:
Boiling Point: 1212.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 188.6±3.0 kJ/mol
Flash Point: 687.1±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 22
#H bond donors: 12
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: 1.46
ACD/LogD (pH 5.5): -4.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 362 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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