ChemSpider 2D Image | (1R,2R,4aR,5S,6R)-5-{2-[(3S)-3-Acetamido-1-pyrrolidinyl]-2-oxoethyl}-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyldecahydro-2-naphthalenyl [3-(methylsulfanyl)phenyl]carbamate | C29H43N3O6S

(1R,2R,4aR,5S,6R)-5-{2-[(3S)-3-Acetamido-1-pyrrolidinyl]-2-oxoethyl}-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyldecahydro-2-naphthalenyl [3-(methylsulfanyl)phenyl]carbamate

  • Molecular FormulaC29H43N3O6S
  • Average mass561.733 Da
  • Monoisotopic mass561.287231 Da
  • ChemSpider ID21388841

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(1R,2R,4aR,5S,6R)-5-{2-[(3S)-3-Acetamido-1-pyrrolidinyl]-2-oxoethyl}-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyldecahydro-2-naphthalenyl [3-(methylsulfanyl)phenyl]carbamate [ACD/IUPAC Name]
(1R,2R,4aR,5S,6R)-5-{2-[(3S)-3-Acetamido-1-pyrrolidinyl]-2-oxoethyl}-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyldecahydro-2-naphthalinyl-[3-(methylsulfanyl)phenyl]carbamat [German] [ACD/IUPAC Name]
[3-(Méthylsulfanyl)phényl]carbamate de (1R,2R,4aR,5S,6R)-5-{2-[(3S)-3-acétamido-1-pyrrolidinyl]-2-oxoéthyl}-6-hydroxy-1-(hydroxyméthyl)-1,4a-diméthyldécahydro-2-naphtalényle [French] [ACD/IUPAC Name]
Carbamic acid, N-[3-(methylthio)phenyl]-, (1R,2R,4aR,5S,6R)-5-[2-[(3S)-3-(acetylamino)-1-pyrrolidinyl]-2-oxoethyl]decahydro-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2-naphthalenyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 747.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.3±3.0 kJ/mol
Flash Point: 405.8±32.9 °C
Index of Refraction: 1.608
Molar Refractivity: 151.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.24
ACD/KOC (pH 5.5): 524.39
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.24
ACD/KOC (pH 7.4): 524.39
Polar Surface Area: 154 Å2
Polarizability: 60.0±0.5 10-24cm3
Surface Tension: 60.7±5.0 dyne/cm
Molar Volume: 437.9±5.0 cm3

Click to predict properties on the Chemicalize site


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