ChemSpider 2D Image | Benzyl (3beta)-3-(L-methionylamino)-11-oxoolean-12-en-30-oate | C42H62N2O4S

Benzyl (3β)-3-(L-methionylamino)-11-oxoolean-12-en-30-oate

  • Molecular FormulaC42H62N2O4S
  • Average mass691.018 Da
  • Monoisotopic mass690.443054 Da
  • ChemSpider ID129186953

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3β)-3-(L-Méthionylamino)-11-oxooléan-12-én-30-oate de benzyle [French] [ACD/IUPAC Name]
Benzyl (3β)-3-(L-methionylamino)-11-oxoolean-12-en-30-oate [ACD/IUPAC Name]
Benzyl-(3β)-3-(L-methionylamino)-11-oxoolean-12-en-30-oat [German] [ACD/IUPAC Name]
Olean-12-en-30-oic acid, 3-[[(2S)-2-amino-4-(methylthio)-1-oxobutyl]amino]-11-oxo-, phenylmethyl ester, (3β)- [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: 776.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.0±3.0 kJ/mol
Flash Point: 423.3±32.9 °C
Index of Refraction: 1.583
Molar Refractivity: 200.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 8.83
ACD/LogD (pH 5.5): 7.11
ACD/BCF (pH 5.5): 66352.59
ACD/KOC (pH 5.5): 37754.04
ACD/LogD (pH 7.4): 8.44
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 807026.88
Polar Surface Area: 124 Å2
Polarizability: 79.4±0.5 10-24cm3
Surface Tension: 50.3±5.0 dyne/cm
Molar Volume: 599.5±5.0 cm3

Click to predict properties on the Chemicalize site


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