ChemSpider 2D Image | 3-{[(5beta,7alpha,8xi,9xi,12alpha,14xi,17alpha)-7,12-Dihydroxy-24-oxocholan-24-yl]amino}-N,N-dimethyl-N-(3-sulfopropyl)-1-propanaminium | C32H59N2O6S

3-{[(5β,7α,8ξ,9ξ,12α,14ξ,17α)-7,12-Dihydroxy-24-oxocholan-24-yl]amino}-N,N-dimethyl-N-(3-sulfopropyl)-1-propanaminium

  • Molecular FormulaC32H59N2O6S
  • Average mass599.885 Da
  • Monoisotopic mass599.408813 Da
  • ChemSpider ID114598

  • Charge - Charge

    defined stereocentres - 7 of 10 defined stereocentres

More details:

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

1-Propanaminium, 3-[[(5β,7α,8ξ,9ξ,12α,14ξ,17α)-7,12-dihydroxy-24-oxocholan-24-yl]amino]-N,N-dimethyl-N-(3-sulfopropyl)- [ACD/Index Name]
3-{[(5β,7α,8ξ,9ξ,12α,14ξ,17α)-7,12-Dihydroxy-24-oxocholan-24-yl]amino}-N,N-dimethyl-N-(3-sulfopropyl)-1-propanaminium [ACD/IUPAC Name]
3-{[(5β,7α,8ξ,9ξ,12α,14ξ,17α)-7,12-Dihydroxy-24-oxocholan-24-yl]amino}-N,N-dimethyl-N-(3-sulfopropyl)-1-propanaminium [German] [ACD/IUPAC Name]
3-{[(5β,7α,8ξ,9ξ,12α,14ξ,17α)-7,12-Dihydroxy-24-oxocholan-24-yl]amino}-N,N-diméthyl-N-(3-sulfopropyl)-1-propanaminium [French] [ACD/IUPAC Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: -2.27
ACD/LogD (pH 5.5): -2.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.48
ACD/LogD (pH 7.4): -2.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.48
Polar Surface Area: 132 Å2
Polarizability:
Surface Tension:
Molar Volume:

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