ChemSpider 2D Image | (3beta)-Cholest-5-en-3-yl (1S)-1-cyano-2(1H)-isoquinolinecarboxylate | C38H52N2O2

(3β)-Cholest-5-en-3-yl (1S)-1-cyano-2(1H)-isoquinolinecarboxylate

  • Molecular FormulaC38H52N2O2
  • Average mass568.832 Da
  • Monoisotopic mass568.402893 Da
  • ChemSpider ID20575963

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S)-1-Cyano-2(1H)-isoquinoléinecarboxylate de (3β)-cholest-5-én-3-yle [French] [ACD/IUPAC Name]
(3β)-Cholest-5-en-3-yl (1S)-1-cyano-2(1H)-isoquinolinecarboxylate [ACD/IUPAC Name]
(3β)-Cholest-5-en-3-yl-(1S)-1-cyan-2(1H)-isochinolincarboxylat [German] [ACD/IUPAC Name]
2(1H)-Isoquinolinecarboxylic acid, 1-cyano-, (3β)-cholest-5-en-3-yl ester, (1S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 687.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.9±3.0 kJ/mol
Flash Point: 369.9±31.5 °C
Index of Refraction: 1.580
Molar Refractivity: 169.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 11.79
ACD/LogD (pH 5.5): 10.34
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.34
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 53 Å2
Polarizability: 67.3±0.5 10-24cm3
Surface Tension: 48.4±5.0 dyne/cm
Molar Volume: 510.2±5.0 cm3

Click to predict properties on the Chemicalize site


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