ChemSpider 2D Image | (3S,4aS,8aS)-2-[(2R)-2-Hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-phenylethyl)amino}propyl]-N-(2-methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide | C32H47N3O5S

(3S,4aS,8aS)-2-[(2R)-2-Hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-phenylethyl)amino}propyl]-N-(2-methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide

  • Molecular FormulaC32H47N3O5S
  • Average mass585.798 Da
  • Monoisotopic mass585.323669 Da
  • ChemSpider ID34553213

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S,4aS,8aS)-2-[(2R)-2-Hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-phenylethyl)amino}propyl]-N-(2-methyl-2-propanyl)decahydro-3-isochinolincarboxamid [German] [ACD/IUPAC Name]
(3S,4aS,8aS)-2-[(2R)-2-Hydroxy-3-{[(4-méthoxyphényl)sulfonyl](2-phényléthyl)amino}propyl]-N-(2-méthyl-2-propanyl)décahydro-3-isoquinoléinecarboxamide [French] [ACD/IUPAC Name]
(3S,4aS,8aS)-2-[(2R)-2-Hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-phenylethyl)amino}propyl]-N-(2-methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide [ACD/IUPAC Name]
3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)decahydro-2-[(2R)-2-hydroxy-3-[[(4-methoxyphenyl)sulfonyl](2-phenylethyl)amino]propyl]-, (3S,4aS,8aS)- [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: 1.565
Molar Refractivity: 163.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 7.25
ACD/LogD (pH 5.5): 5.43
ACD/BCF (pH 5.5): 5986.21
ACD/KOC (pH 5.5): 12678.88
ACD/LogD (pH 7.4): 5.92
ACD/BCF (pH 7.4): 18440.67
ACD/KOC (pH 7.4): 39057.58
Polar Surface Area: 108 Å2
Polarizability: 64.8±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 502.2±3.0 cm3

Click to predict properties on the Chemicalize site


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