ChemSpider 2D Image | 4-Nitrophenyl [(1R,2R,6S,6aS,11bS,11cS)-6a-(allyloxy)-10-[2-(1-aziridinyl)ethoxy]-4-[(benzyloxy)imino]-1,2-bis(4-hydroxybutyl)-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthen-6-yl]methylcarbamate | C46H56N4O10

4-Nitrophenyl [(1R,2R,6S,6aS,11bS,11cS)-6a-(allyloxy)-10-[2-(1-aziridinyl)ethoxy]-4-[(benzyloxy)imino]-1,2-bis(4-hydroxybutyl)-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthen-6-yl]methylcarbamate

  • Molecular FormulaC46H56N4O10
  • Average mass824.958 Da
  • Monoisotopic mass824.399658 Da
  • ChemSpider ID5062066

  • 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-[2-(1-aziridinyl)éthoxy]-4-[(benzyloxy)imino]-1,2-bis(4-hydroxybutyl)-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthén-6-yl]méthylcarbamate de 4-nitrophényle [French] [ACD/IUPAC Name]
4-Nitrophenyl [(1R,2R,6S,6aS,11bS,11cS)-6a-(allyloxy)-10-[2-(1-aziridinyl)ethoxy]-4-[(benzyloxy)imino]-1,2-bis(4-hydroxybutyl)-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthen-6-yl]methylcarbamate [ACD/IUPAC Name]
4-Nitrophenyl-[(1R,2R,6S,6aS,11bS,11cS)-6a-(allyloxy)-10-[2-(1-aziridinyl)ethoxy]-4-[(benzyloxy)imino]-1,2-bis(4-hydroxybutyl)-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthen-6-yl]methylcarbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1R,2R,6S,6aS,11bS,11cS)-10-[2-(1-aziridinyl)ethoxy]-1,2,4,5,6,6a,11b,11c-octahydro-1,2-bis(4-hydroxybutyl)-4-[(phenylmethoxy)imino]-6a-(2-propen-1-yloxy)benzo[kl]xanthen-6-yl]-N-met hyl-, 4-nitrophenyl ester [ACD/Index Name]
CLL1_003648

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

Density: 1.3±0.1 g/cm3
Boiling Point: 902.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.4±3.0 kJ/mol
Flash Point: 499.5±37.1 °C
Index of Refraction: 1.625
Molar Refractivity: 223.0±0.5 cm3
#H bond acceptors: 14
#H bond donors: 2
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: 7.56
ACD/LogD (pH 5.5): 5.75
ACD/BCF (pH 5.5): 6659.98
ACD/KOC (pH 5.5): 8028.68
ACD/LogD (pH 7.4): 6.97
ACD/BCF (pH 7.4): 109965.13
ACD/KOC (pH 7.4): 132564.13
Polar Surface Area: 168 Å2
Polarizability: 88.4±0.5 10-24cm3
Surface Tension: 52.0±7.0 dyne/cm
Molar Volume: 630.6±7.0 cm3

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