ChemSpider 2D Image | 2-({(3alpha,5beta,7beta,8xi,9xi,12alpha,14xi)-3,12-Dihydroxy-7-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-24-oxocholan-24-yl}amino)ethanesulfonic acid | C32H47N5O9S

2-({(3α,5β,7β,8ξ,9ξ,12α,14ξ)-3,12-Dihydroxy-7-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-24-oxocholan-24-yl}amino)ethanesulfonic acid

  • Molecular FormulaC32H47N5O9S
  • Average mass677.809 Da
  • Monoisotopic mass677.309448 Da
  • ChemSpider ID115286

  • defined stereocentres - 8 of 11 defined stereocentres

More details:

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

2-({(3α,5β,7β,8ξ,9ξ,12α,14ξ)-3,12-Dihydroxy-7-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-24-oxocholan-24-yl}amino)ethanesulfonic acid [ACD/IUPAC Name]
2-({(3α,5β,7β,8ξ,9ξ,12α,14ξ)-3,12-Dihydroxy-7-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-24-oxocholan-24-yl}amino)ethansulfonsäure [German] [ACD/IUPAC Name]
Acide 2-({(3α,5β,7β,8ξ,9ξ,12α,14ξ)-3,12-dihydroxy-7-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-24-oxocholan-24-yl}amino)éthanesulfonique [French] [ACD/IUPAC Name]
Ethanesulfonic acid, 2-[[(3α,5β,7β,8ξ,9ξ,12α,14ξ)-3,12-dihydroxy-7-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-24-oxocholan-24-yl]amino]- [ACD/Index Name]
(N-(7-(Nitrobenz-2-oxa-1,3-diazol-4-yl))-7-amino-3α,12α-dihydroxycholan-24-oyl)-2-aminoethanesulfonate
124882-57-1 [RN]
2-(((3α,5β,7β,12α)-3,12-dihydroxy-7-((7-nitro-4-benzofurazanyl)amino)-24-oxocholan-24-yl)amino)ethanesulfonic acid
7β-Nbd-nct
C32-H47-N5-O9-S
Ethanesulfonic acid, 2-(((3α,5β,7β,12α)-3,12-dihydroxy-7-((7-nitro-4-benzofurazanyl)amino)-24-oxocholan-24-yl)amino)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.615
Molar Refractivity: 171.3±0.4 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 2.28
ACD/LogD (pH 5.5): -1.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 229 Å2
Polarizability: 67.9±0.5 10-24cm3
Surface Tension: 66.6±3.0 dyne/cm
Molar Volume: 490.9±3.0 cm3

Click to predict properties on the Chemicalize site


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