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

Methyl [(1R,2R,6S,6aS,11bS,11cS)-6a-(allyloxy)-10-(3,4-dimethylphenoxy)-1,2-bis(4-hydroxybutyl)-4-{[(2-methyl-2-propanyl)oxy]imino}-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthen-6-yl]methylcarbamate

  • Molecular FormulaC42H58N2O8
  • Average mass718.919 Da
  • Monoisotopic mass718.419312 Da
  • ChemSpider ID5061412

  • 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)-1,2-bis(4-hydroxybutyl)-4-{[(2-méthyl-2-propanyl)oxy]imino}-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthén-6-yl]méthylcarbamate de méth yle [French] [ACD/IUPAC Name]
Carbamic acid, N-[(1R,2R,6S,6aS,11bS,11cS)-4-[(1,1-dimethylethoxy)imino]-10-(3,4-dimethylphenoxy)-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-m ethyl-, methyl ester [ACD/Index Name]
Methyl [(1R,2R,6S,6aS,11bS,11cS)-6a-(allyloxy)-10-(3,4-dimethylphenoxy)-1,2-bis(4-hydroxybutyl)-4-{[(2-methyl-2-propanyl)oxy]imino}-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthen-6-yl]methylcarbamate [ACD/IUPAC Name]
Methyl-[(1R,2R,6S,6aS,11bS,11cS)-6a-(allyloxy)-10-(3,4-dimethylphenoxy)-1,2-bis(4-hydroxybutyl)-4-{[(2-methyl-2-propanyl)oxy]imino}-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthen-6-yl]methylcarbamat [German] [ACD/IUPAC Name]
CLL1_002994

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

Density: 1.2±0.1 g/cm3
Boiling Point: 769.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.5±3.0 kJ/mol
Flash Point: 419.2±35.7 °C
Index of Refraction: 1.570
Molar Refractivity: 199.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 9.02
ACD/LogD (pH 5.5): 8.54
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1050869.38
ACD/LogD (pH 7.4): 8.54
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1050869.38
Polar Surface Area: 119 Å2
Polarizability: 79.1±0.5 10-24cm3
Surface Tension: 41.0±7.0 dyne/cm
Molar Volume: 607.9±7.0 cm3

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