ChemSpider 2D Image | 4-Cyano-N-[(1S,2S,8S,8aS)-8-hydroxy-7-{(2S)-1-[(4-methoxybenzyl)amino]-1-oxo-2-propanyl}-1,4a-dimethyldecahydro-2-naphthalenyl]benzamide | C31H39N3O4

4-Cyano-N-[(1S,2S,8S,8aS)-8-hydroxy-7-{(2S)-1-[(4-methoxybenzyl)amino]-1-oxo-2-propanyl}-1,4a-dimethyldecahydro-2-naphthalenyl]benzamide

  • Molecular FormulaC31H39N3O4
  • Average mass517.659 Da
  • Monoisotopic mass517.294067 Da
  • ChemSpider ID22805896

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

2-Naphthaleneacetamide, 7-[(4-cyanobenzoyl)amino]decahydro-1-hydroxy-N-[(4-methoxyphenyl)methyl]-α,4a,8-trimethyl-, (αS,1S,7S,8S,8aS)- [ACD/Index Name]
4-Cyan-N-[(1S,2S,8S,8aS)-8-hydroxy-7-{(2S)-1-[(4-methoxybenzyl)amino]-1-oxo-2-propanyl}-1,4a-dimethyldecahydro-2-naphthalinyl]benzamid [German] [ACD/IUPAC Name]
4-Cyano-N-[(1S,2S,8S,8aS)-8-hydroxy-7-{(2S)-1-[(4-méthoxybenzyl)amino]-1-oxo-2-propanyl}-1,4a-diméthyldécahydro-2-naphtalényl]benzamide [French] [ACD/IUPAC Name]
4-Cyano-N-[(1S,2S,8S,8aS)-8-hydroxy-7-{(2S)-1-[(4-methoxybenzyl)amino]-1-oxo-2-propanyl}-1,4a-dimethyldecahydro-2-naphthalenyl]benzamide [ACD/IUPAC 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: 761.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.4±3.0 kJ/mol
Flash Point: 414.3±32.9 °C
Index of Refraction: 1.594
Molar Refractivity: 146.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 649.56
ACD/KOC (pH 5.5): 3588.18
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 649.56
ACD/KOC (pH 7.4): 3588.18
Polar Surface Area: 111 Å2
Polarizability: 57.9±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 430.0±5.0 cm3

Click to predict properties on the Chemicalize site


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