ChemSpider 2D Image | 2-({(3alpha,5beta,7alpha,8xi,9xi,12alpha,14xi)-7-[(4-Azidobenzoyl)amino]-3,12-dihydroxy-24-oxocholan-24-yl}amino)ethanesulfonic acid | C33H50N5O7S

2-({(3α,5β,7α,8ξ,9ξ,12α,14ξ)-7-[(4-Azidobenzoyl)amino]-3,12-dihydroxy-24-oxocholan-24-yl}amino)ethanesulfonic acid

  • Molecular FormulaC33H50N5O7S
  • Average mass659.836 Da
  • Monoisotopic mass659.335266 Da
  • ChemSpider ID2300083
  • defined stereocentres - 8 of 11 defined stereocentres


More details:






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

2-({(3α,5β,7α,8ξ,9ξ,12α,14ξ)-7-[(4-Azidobenzoyl)amino]-3,12-dihydroxy-24-oxocholan-24-yl}amino)ethanesulfonic acid [ACD/IUPAC Name]
2-({(3α,5β,7α,8ξ,9ξ,12α,14ξ)-7-[(4-Azidobenzoyl)amino]-3,12-dihydroxy-24-oxocholan-24-yl}amino)ethansulfonsäure [German] [ACD/IUPAC Name]
Acide 2-({(3α,5β,7α,8ξ,9ξ,12α,14ξ)-7-[(4-azidobenzoyl)amino]-3,12-dihydroxy-24-oxocholan-24-yl}amino)éthanesulfonique [French] [ACD/IUPAC Name]
Ethanesulfonic acid, 2-[[(3α,5β,7α,8ξ,9ξ,12α,14ξ)-7-[(4-azidobenzoyl)amino]-3,12-dihydroxy-24-oxocholan-24-yl]amino]- [ACD/Index Name]
125378-99-6 [RN]
2-(((3α,5β,7α,12α)-7-((4-Azidobenzoyl)amino)-3,12-dihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid
ABATC
Azidobenzamidotaurocholate
Ethanesulfonic acid, 2-(((3α,5β,7α,12α)-7-((4-azidobenzoyl)amino)-3,12-dihydroxy-24-oxocholan-24-yl)amino)-

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

Density:
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Molar Refractivity:
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 2.37
ACD/LogD (pH 5.5): -1.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 174 Å2
Polarizability:
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