ChemSpider 2D Image | Methyl [(1R,2R,6S,6aS,11bS,11cS)-6a-(allyloxy)-10-(3,4-dimethylphenoxy)-4-(ethoxyimino)-1,2-bis(4-hydroxybutyl)-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthen-6-yl]propylcarbamate | C42H58N2O8

Methyl [(1R,2R,6S,6aS,11bS,11cS)-6a-(allyloxy)-10-(3,4-dimethylphenoxy)-4-(ethoxyimino)-1,2-bis(4-hydroxybutyl)-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthen-6-yl]propylcarbamate

  • Molecular FormulaC42H58N2O8
  • Average mass718.919 Da
  • Monoisotopic mass718.419312 Da
  • ChemSpider ID5060558

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

[(1R,2R,6S,6aS,11bS,11cS)-6a-(Allyloxy)-10-(3,4-diméthylphénoxy)-4-(éthoxyimino)-1,2-bis(4-hydroxybutyl)-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthén-6-yl]propylcarbamate de méthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[(1R,2R,6S,6aS,11bS,11cS)-10-(3,4-dimethylphenoxy)-4-(ethoxyimino)-1,2,4,5,6,6a,11b,11c-octahydro-1,2-bis(4-hydroxybutyl)-6a-(2-propen-1-yloxy)benzo[kl]xanthen-6-yl]-N-propyl-, methyl ester [ACD/Index Name]
Methyl [(1R,2R,6S,6aS,11bS,11cS)-6a-(allyloxy)-10-(3,4-dimethylphenoxy)-4-(ethoxyimino)-1,2-bis(4-hydroxybutyl)-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthen-6-yl]propylcarbamate [ACD/IUPAC Name]
Methyl-[(1R,2R,6S,6aS,11bS,11cS)-6a-(allyloxy)-10-(3,4-dimethylphenoxy)-4-(ethoxyimino)-1,2-bis(4-hydroxybutyl)-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthen-6-yl]propylcarbamat [German] [ACD/IUPAC Name]
CLL1_002139

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

Density: 1.2±0.1 g/cm3
Boiling Point: 777.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.6±3.0 kJ/mol
Flash Point: 423.8±35.7 °C
Index of Refraction: 1.574
Molar Refractivity: 199.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: 9.38
ACD/LogD (pH 5.5): 8.61
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1149960.13
ACD/LogD (pH 7.4): 8.61
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1149960.13
Polar Surface Area: 119 Å2
Polarizability: 79.0±0.5 10-24cm3
Surface Tension: 42.0±7.0 dyne/cm
Molar Volume: 604.3±7.0 cm3

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