ChemSpider 2D Image | (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid | C32H51NO12

(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid

  • Molecular FormulaC32H51NO12
  • Average mass641.747 Da
  • Monoisotopic mass641.341125 Da
  • ChemSpider ID58145726

  • defined stereocentres - 15 of 16 defined stereocentres

More details:

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

(2S,3S,4S,5R,6R)-6-{[(3R,5R,7R,8R,9S,10S,12S,13R,14S)-17-{(2R)-5-[(Carboxymethyl)amino]-5-oxo-2-pentanyl}-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy}-3,4,5-trihydr oxytetrahydro-2H-pyran-2-carbonsäure (non-preferred name) [German] [ACD/IUPAC Name]
(2S,3S,4S,5R,6R)-6-{[(3R,5R,7R,8R,9S,10S,12S,13R,14S)-17-{(2R)-5-[(Carboxymethyl)amino]-5-oxo-2-pentanyl}-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy}-3,4,5-trihydr oxytetrahydro-2H-pyran-2-carboxylic acid (non-preferred name) [ACD/IUPAC Name]
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid
Acide (2S,3S,4S,5R,6R)-6-{[(3R,5R,7R,8R,9S,10S,12S,13R,14S)-17-{(2R)-5-[(carboxyméthyl)amino]-5-oxo-2-pentanyl}-7,12-dihydroxy-10,13-diméthylhexadécahydro-1H-cyclopenta[a]phénanthrén-3-yl]oxy}-3,4,5-t rihydroxytétrahydro-2H-pyrane-2-carboxylique (non-preferred name) [French] [ACD/IUPAC Name]
β-D-Glucopyranosiduronic acid, (3α,5β,7α,12α,17ξ)-24-[(carboxymethyl)amino]-7,12-dihydroxy-24-oxocholan-3-yl [ACD/Index Name]
(2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7R,9R,10R,11S,15R,16S)-14-[(2R)-4-[(carboxymethyl)carbamoyl]butan-2-yl]-9,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
(3α,5β,7α,12α)-24-[(Carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-β-D-glucopyranosiduronic acid
99794-78-2 [RN]
Glycocholic acid 3-glucuronide

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

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

Density: 1.4±0.1 g/cm3
Boiling Point: 890.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 146.9±6.0 kJ/mol
Flash Point: 492.0±34.3 °C
Index of Refraction: 1.607
Molar Refractivity: 157.9±0.4 cm3
#H bond acceptors: 13
#H bond donors: 8
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -0.53
ACD/LogD (pH 5.5): -4.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 223 Å2
Polarizability: 62.6±0.5 10-24cm3
Surface Tension: 72.1±5.0 dyne/cm
Molar Volume: 457.2±5.0 cm3

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