ChemSpider 2D Image | 3-[Dimethyl(3-{[(3alpha,5beta,7alpha,12alpha,20S)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propyl)ammonio]-1-propanesulfonate | C32H58N2O7S

3-[Dimethyl(3-{[(3α,5β,7α,12α,20S)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propyl)ammonio]-1-propanesulfonate

  • Molecular FormulaC32H58N2O7S
  • Average mass614.877 Da
  • Monoisotopic mass614.396484 Da
  • ChemSpider ID23317573

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

1-Propanaminium, N,N-dimethyl-3-sulfo-N-[3-[[(3α,5β,7α,12α,20S)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]propyl]-, inner salt [ACD/Index Name]
3-[Dimethyl(3-{[(3α,5β,7α,12α,20S)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propyl)ammonio]-1-propanesulfonate [ACD/IUPAC Name]
3-[Diméthyl(3-{[(3α,5β,7α,12α,20S)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propyl)ammonio]-1-propanesulfonate [French] [ACD/IUPAC Name]
3-[Dimethyl(3-{[(3α,5β,7α,12α,20S)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propyl)ammonio]-1-propansulfonat [German] [ACD/IUPAC Name]
3-[dimethyl(3-{[(3α,5β,7α,12α,20S)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propyl)ammonio]propane-1-sulfonate
3-(dimethyl(3-((S)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)propyl)ammonio)propane-1-sulfonate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL260856/

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: 9
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: -4.32
ACD/LogD (pH 5.5): -3.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 155 Å2
Polarizability:
Surface Tension:
Molar Volume:

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