ChemSpider 2D Image | 2-{[(1beta,3alpha,7alpha,8xi,10xi,12alpha,17alpha,20S)-3,7,12-Trihydroxy-1-methyl-24-oxo-19-norcholan-24-yl]amino}ethanesulfonic acid | C26H45NO7S

2-{[(1β,3α,7α,8ξ,10ξ,12α,17α,20S)-3,7,12-Trihydroxy-1-methyl-24-oxo-19-norcholan-24-yl]amino}ethanesulfonic acid

  • Molecular FormulaC26H45NO7S
  • Average mass515.703 Da
  • Monoisotopic mass515.291687 Da
  • ChemSpider ID8025115

  • defined stereocentres - 8 of 12 defined stereocentres

More details:

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

2-{[(1β,3α,7α,8ξ,10ξ,12α,17α,20S)-3,7,12-Trihydroxy-1-methyl-24-oxo-19-norcholan-24-yl]amino}ethanesulfonic acid [ACD/IUPAC Name]
2-{[(1β,3α,7α,8ξ,10ξ,12α,17α,20S)-3,7,12-Trihydroxy-1-methyl-24-oxo-19-norcholan-24-yl]amino}ethansulfonsäure [German] [ACD/IUPAC Name]
Acide 2-{[(1β,3α,7α,8ξ,10ξ,12α,17α,20S)-3,7,12-trihydroxy-1-méthyl-24-oxo-19-norcholan-24-yl]amino}éthanesulfonique [French] [ACD/IUPAC Name]
Ethanesulfonic acid, 2-[[(4S)-1-oxo-4-[(1β,3α,7α,8ξ,10ξ,12α,17α)-3,7,12-trihydroxy-1-methylestran-17-yl]pentyl]amino]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.556
Molar Refractivity: 132.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.06
ACD/LogD (pH 5.5): -3.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 153 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 412.9±3.0 cm3

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