ChemSpider 2D Image | 2-{[(3alpha,4alpha,5alpha,8alpha,9beta,11alpha,13alpha,14beta,16beta,17Z)-16-Acetyl-3,11-dihydroxy-4,8,14-trimethyl-21-oxo-18-norcholest-17-en-21-yl]amino}ethanesulfonic acid | C33H55NO7S

2-{[(3α,4α,5α,8α,9β,11α,13α,14β,16β,17Z)-16-Acetyl-3,11-dihydroxy-4,8,14-trimethyl-21-oxo-18-norcholest-17-en-21-yl]amino}ethanesulfonic acid

  • Molecular FormulaC33H55NO7S
  • Average mass609.857 Da
  • Monoisotopic mass609.369934 Da
  • ChemSpider ID2299337

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

2-{[(3α,4α,5α,8α,9β,11α,13α,14β,16β,17Z)-16-Acetyl-3,11-dihydroxy-4,8,14-trimethyl-21-oxo-18-norcholest-17-en-21-yl]amino}ethanesulfonic acid [ACD/IUPAC Name]
2-{[(3α,4α,5α,8α,9β,11α,13α,14β,16β,17Z)-16-Acetyl-3,11-dihydroxy-4,8,14-trimethyl-21-oxo-18-norcholest-17-en-21-yl]amino}ethansulfonsäure [German] [ACD/IUPAC Name]
Acide 2-{[(3α,4α,5α,8α,9β,11α,13α,14β,16β,17Z)-16-acétyl-3,11-dihydroxy-4,8,14-triméthyl-21-oxo-18-norcholest-17-én-21-yl]amino}éthanesulfonique [French] [ACD/IUPAC Name]
Ethanesulfonic acid, 2-[[(2Z)-2-[(3α,4α,5α,8α,9β,11α,13α,14β,16β,17Z)-16-acetyl-3,11-dihydroxy-4,8,10,14-tetramethylgonan-17-ylidene]-6-methyl-1-oxoheptyl]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: 1.545
Molar Refractivity: 163.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.64
ACD/LogD (pH 5.5): -0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 149 Å2
Polarizability: 64.7±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 516.4±3.0 cm3

Click to predict properties on the Chemicalize site


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