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Search term: GUQQBLRVXOUDTN-XOHPMCGNSA-O (Found by InChIKey (full match))

ChemSpider 2D Image | 2-Hydroxy-N,N-dimethyl-3-sulfo-N-(3-{[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propyl)-1-propanaminium | C32H59N2O8S

2-Hydroxy-N,N-dimethyl-3-sulfo-N-(3-{[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propyl)-1-propanaminium

  • Molecular FormulaC32H59N2O8S
  • Average mass631.884 Da
  • Monoisotopic mass631.398682 Da
  • ChemSpider ID108945
  • Charge - Charge

    defined stereocentres - 11 of 12 defined stereocentres


More details:






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

1-Propanaminium, 2-hydroxy-N,N-dimethyl-3-sulfo-N-[3-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]propyl]- [ACD/Index Name]
2-Hydroxy-N,N-dimethyl-3-sulfo-N-(3-{[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propyl)-1-propanaminium [ACD/IUPAC Name]
2-Hydroxy-N,N-dimethyl-3-sulfo-N-(3-{[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propyl)-1-propanaminium [German] [ACD/IUPAC Name]
2-Hydroxy-N,N-diméthyl-3-sulfo-N-(3-{[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propyl)-1-propanaminium [French] [ACD/IUPAC Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -4.39
ACD/LogD (pH 5.5): -3.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 173 Å2
Polarizability:
Surface Tension:
Molar Volume:

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