ChemSpider 2D Image | (1R,2R,6S,6aS,11bS,11cS)-6a-(Allyloxy)-1,2-bis(4-hydroxybutyl)-6-{[2-(2-hydroxyethoxy)ethyl][3-(4-nitrophenyl)acryloyl]amino}-4-{[(2-methyl-2-propanyl)oxy]imino}-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl
]xanthen-10-yl ethylcarbamate | C47H64N4O12

(1R,2R,6S,6aS,11bS,11cS)-6a-(Allyloxy)-1,2-bis(4-hydroxybutyl)-6-{[2-(2-hydroxyethoxy)ethyl][3-(4-nitrophenyl)acryloyl]amino}-4-{[(2-methyl-2-propanyl)oxy]imino}-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl ]xanthen-10-yl ethylcarbamate

  • Molecular FormulaC47H64N4O12
  • Average mass877.031 Da
  • Monoisotopic mass876.452087 Da
  • ChemSpider ID5065403
  • 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)-1,2-bis(4-hydroxybutyl)-6-{[2-(2-hydroxyethoxy)ethyl][3-(4-nitrophenyl)acryloyl]amino}-4-{[(2-methyl-2-propanyl)oxy]imino}-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl ]xanthen-10-yl ethylcarbamate [ACD/IUPAC Name]
(1R,2R,6S,6aS,11bS,11cS)-6a-(Allyloxy)-1,2-bis(4-hydroxybutyl)-6-{[2-(2-hydroxyethoxy)ethyl][3-(4-nitrophenyl)acryloyl]amino}-4-{[(2-methyl-2-propanyl)oxy]imino}-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl ]xanthen-10-yl-ethylcarbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-ethyl-, (1R,2R,6S,6aS,11bS,11cS)-4-[(1,1-dimethylethoxy)imino]-1,2,4,5,6,6a,11b,11c-octahydro-1,2-bis(4-hydroxybutyl)-6-[[2-(2-hydroxyethoxy)ethyl][3-(4-nitrophenyl)-1-oxo-2-propen-1- yl]amino]-6a-(2-propen-1-yloxy)benzo[kl]xanthen-10-yl ester [ACD/Index Name]
Éthylcarbamate de (1R,2R,6S,6aS,11bS,11cS)-6a-(allyloxy)-1,2-bis(4-hydroxybutyl)-6-{[2-(2-hydroxyéthoxy)éthyl][3-(4-nitrophényl)acryloyl]amino}-4-{[(2-méthyl-2-propanyl)oxy]imino}-1,2,4,5,6,6a,11b,11c -octahydrobenzo[kl]xanthén-10-yle [French] [ACD/IUPAC Name]
CLL1_006989

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.587
Molar Refractivity: 233.5±0.5 cm3
#H bond acceptors: 16
#H bond donors: 4
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 3
ACD/LogP: 6.43
ACD/LogD (pH 5.5): 6.27
ACD/BCF (pH 5.5): 34262.81
ACD/KOC (pH 5.5): 61321.12
ACD/LogD (pH 7.4): 6.27
ACD/BCF (pH 7.4): 34262.54
ACD/KOC (pH 7.4): 61320.64
Polar Surface Area: 214 Å2
Polarizability: 92.6±0.5 10-24cm3
Surface Tension: 48.2±7.0 dyne/cm
Molar Volume: 694.7±7.0 cm3

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