ChemSpider 2D Image | (2S,3S,4S,5R,6S)-6-[3-[2-[[3-(2-carboxyethyl)-5-[(E)-(5-hydroxy-3-methyl-4-vinyl-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(5-hydroxy-4-methyl-3-vinyl-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoyloxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid | C39H44N4O12

(2S,3S,4S,5R,6S)-6-[3-[2-[[3-(2-carboxyethyl)-5-[(E)-(5-hydroxy-3-methyl-4-vinyl-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(5-hydroxy-4-methyl-3-vinyl-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoyloxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

  • Molecular FormulaC39H44N4O12
  • Average mass760.786 Da
  • Monoisotopic mass760.295593 Da
  • ChemSpider ID30778557

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2S,3S,4S,5R,6S)-6-{[3-(2-{[3-(2-carboxyethyl)-5-{[(2E)-4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2Z)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylide
(2S,3S,4S,5R,6S)-6-{[3-(2-{[3-(2-carboxyethyl)-5-{[(2E)-4-ethenyl-5-hydroxy-3-methylpyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2Z)-3-ethenyl-5-hydroxy-4-methylpyrrol-2-ylidene]methy
(2S,3S,4S,5R,6S)-6-{[3-(2-{[3-(2-carboxyethyl)-5-{[(2E)-4-ethenyl-5-hydroxy-3-methylpyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2Z)-3-ethenyl-5-hydroxy-4-methylpyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoyl]oxy}-3,4,5-trihydr
(2S,3S,4S,5R,6S)-6-{[3-(2-{[3-(2-CARBOXYETHYL)-5-{[(2Z)-4-ETHENYL-3-METHYL-5-OXO-1H-PYRROL-2-YLIDENE]METHYL}-4-METHYL-1H-PYRROL-2-YL]METHYL}-5-{[(2Z)-3-ETHENYL-4-METHYL-5-OXO-1H-PYRROL-2-YLIDENE]METHYL}-4-METHYL-1H-PYRROL-3-YL)PROPANOYL]OXY}-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID
mono(glucosyluronic acid)bilirubin

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1023.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 156.6±3.0 kJ/mol
Flash Point: 572.6±37.1 °C
Index of Refraction: 1.668
Molar Refractivity: 191.9±0.5 cm3
#H bond acceptors: 16
#H bond donors: 9
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 2.82
ACD/LogD (pH 5.5): -2.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 268 Å2
Polarizability: 76.1±0.5 10-24cm3
Surface Tension: 56.9±7.0 dyne/cm
Molar Volume: 515.2±7.0 cm3

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