ChemSpider 2D Image | (2S,3S,4S,5R,6S)-6-[3-[2-[[3-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3-oxo-propyl]-5-[(Z)-(5-hydroxy-4-methyl-3-vinyl-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(E)-(5-hydroxy-3-methyl-4-vinyl-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoyloxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid | C45H52N4O18

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

  • Molecular FormulaC45H52N4O18
  • Average mass936.910 Da
  • Monoisotopic mass936.327637 Da
  • ChemSpider ID58816220

  • 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

(2S,3S,4S,5R,6S)-6-{[3-(2-{[3-(3-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-3-oxopropyl)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl}-5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
(2S,3S,4S,5R,6S)-6-{[3-(2-{[3-(3-{[(2S,3R,4S,5S,6S)-6-CARBOXY-3,4,5-TRIHYDROXYOXAN-2-YL]OXY}-3-OXOPROPYL)-5-{[(2E)-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
(2S,3S,4S,5R,6S)-6-{[3-(2-{[3-(3-{[(2S,3R,4S,5S,6S)-6-CARBOXY-3,4,5-TRIHYDROXYOXAN-2-YL]OXY}-3-OXOPROPYL)-5-{[(2E)-4-ETHENYL-3-METHYL-5-OXO-2,5-DIHYDRO-1H-PYRROL-2-YLIDENE]METHYL}-4-METHYL-1H-PYRROL-2-YL]METHYL}-5-{[(2Z)-3-ETHENYL-4-METHYL-5-OXO-2,5-DIHYDRO-1H-PYRROL-2-YLIDENE]METHYL}-4-METHYL-1H-PYRROL-3-YL)PROPANOYL]OXY}-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID
17459-92-6 [RN]
BILIRUBIN DI-ACYL-SS-D-GLUCURONIDE
Bilirubin diglucuronide [Wiki]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 1162.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 179.9±3.0 kJ/mol
Flash Point: 656.9±37.1 °C
Index of Refraction: 1.690
Molar Refractivity: 223.2±0.5 cm3
#H bond acceptors: 22
#H bond donors: 12
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: 2.07
ACD/LogD (pH 5.5): -4.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 364 Å2
Polarizability: 88.5±0.5 10-24cm3
Surface Tension: 64.1±7.0 dyne/cm
Molar Volume: 584.3±7.0 cm3

Click to predict properties on the Chemicalize site


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