ChemSpider 2D Image | (3beta,5beta)-3-[(N,N-Bis{2-[bis(carboxymethyl)amino]ethyl}-L-gamma-glutamyl)amino]cholan-24-oic acid | C41H66N4O13

(3β,5β)-3-[(N,N-Bis{2-[bis(carboxymethyl)amino]ethyl}-L-γ-glutamyl)amino]cholan-24-oic acid

  • Molecular FormulaC41H66N4O13
  • Average mass822.982 Da
  • Monoisotopic mass822.462646 Da
  • ChemSpider ID19096594
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(3α,5α,8α)-3-[(N,N-bis{2-[bis(carboxymethyl)amino]ethyl}-L-γ-glutamyl)amino]cholan-24-oic acid
(3β,5β)-3-[(N,N-Bis{2-[bis(carboxymethyl)amino]ethyl}-L-γ-glutamyl)amino]cholan-24-oic acid [ACD/IUPAC Name]
(3β,5β)-3-[(N,N-Bis{2-[bis(carboxymethyl)amino]ethyl}-L-γ-glutamyl)amino]cholan-24-säure [German] [ACD/IUPAC Name]
Acide (3β,5β)-3-[(N,N-bis{2-[bis(carboxyméthyl)amino]éthyl}-L-γ-glutamyl)amino]cholan-24-oïque [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3-[[(4S)-4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxy-1-oxobutyl]amino]-, (3β,5β)- [ACD/Index Name]
ITL

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 1021.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 161.7±6.0 kJ/mol
Flash Point: 571.5±34.3 °C
Index of Refraction: 1.598
Molar Refractivity: 208.9±0.4 cm3
#H bond acceptors: 17
#H bond donors: 7
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 4
ACD/LogP: 6.94
ACD/LogD (pH 5.5): -1.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 263 Å2
Polarizability: 82.8±0.5 10-24cm3
Surface Tension: 70.7±5.0 dyne/cm
Molar Volume: 612.6±5.0 cm3

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