ChemSpider 2D Image | (1R,2R,6S,6aS,11bS,11cS)-6a-(Allyloxy)-1,2-bis(4-hydroxybutyl)-6-[(methoxycarbonyl)(propyl)amino]-4-(methoxyimino)-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthen-10-yl ethylcarbamate | C36H53N3O9

(1R,2R,6S,6aS,11bS,11cS)-6a-(Allyloxy)-1,2-bis(4-hydroxybutyl)-6-[(methoxycarbonyl)(propyl)amino]-4-(methoxyimino)-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthen-10-yl ethylcarbamate

  • Molecular FormulaC36H53N3O9
  • Average mass671.821 Da
  • Monoisotopic mass671.378174 Da
  • ChemSpider ID5063411

  • 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-[(methoxycarbonyl)(propyl)amino]-4-(methoxyimino)-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-[(methoxycarbonyl)(propyl)amino]-4-(methoxyimino)-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthen-10-yl-ethylcarbamat [German] [ACD/IUPAC Name]
Éthylcarbamate de (1R,2R,6S,6aS,11bS,11cS)-6a-(allyloxy)-1,2-bis(4-hydroxybutyl)-6-[(méthoxycarbonyl)(propyl)amino]-4-(méthoxyimino)-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthén-10-yle [French] [ACD/IUPAC Name]
CLL1_004994

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.575
Molar Refractivity: 178.3±0.5 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: 6.02
ACD/LogD (pH 5.5): 5.87
ACD/BCF (pH 5.5): 17055.54
ACD/KOC (pH 5.5): 37218.25
ACD/LogD (pH 7.4): 5.87
ACD/BCF (pH 7.4): 17055.41
ACD/KOC (pH 7.4): 37217.96
Polar Surface Area: 148 Å2
Polarizability: 70.7±0.5 10-24cm3
Surface Tension: 44.7±7.0 dyne/cm
Molar Volume: 539.5±7.0 cm3

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