ChemSpider 2D Image | S-(Carboxymethyl)-N-[(3alpha,5beta,7beta,8xi,9xi,14xi)-3,7-dihydroxy-24-oxocholan-24-yl]-L-cysteine | C29H47NO7S

S-(Carboxymethyl)-N-[(3α,5β,7β,8ξ,9ξ,14ξ)-3,7-dihydroxy-24-oxocholan-24-yl]-L-cysteine

  • Molecular FormulaC29H47NO7S
  • Average mass553.751 Da
  • Monoisotopic mass553.307312 Da
  • ChemSpider ID169362

  • defined stereocentres - 8 of 11 defined stereocentres

More details:

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

L-Cysteine, S-(carboxymethyl)-N-[(3α,5β,7β,8ξ,9ξ,14ξ)-3,7-dihydroxy-24-oxocholan-24-yl]- [ACD/Index Name]
S-(Carboxymethyl)-N-[(3α,5β,7β,8ξ,9ξ,14ξ)-3,7-dihydroxy-24-oxocholan-24-yl]-L-cystein [German] [ACD/IUPAC Name]
S-(Carboxymethyl)-N-[(3α,5β,7β,8ξ,9ξ,14ξ)-3,7-dihydroxy-24-oxocholan-24-yl]-L-cysteine [ACD/IUPAC Name]
S-(Carboxyméthyl)-N-[(3α,5β,7β,8ξ,9ξ,14ξ)-3,7-dihydroxy-24-oxocholan-24-yl]-L-cystéine [French] [ACD/IUPAC Name]
119059-81-3 [RN]
Udc-cysa
Ursodeoxycholylcysteic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 771.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 128.1±6.0 kJ/mol
Flash Point: 420.6±32.9 °C
Index of Refraction: 1.569
Molar Refractivity: 146.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 4.66
ACD/LogD (pH 5.5): -1.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 169 Å2
Polarizability: 57.9±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 445.3±3.0 cm3

Click to predict properties on the Chemicalize site


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