ChemSpider 2D Image | 3-Buten-1-yl [6a-(allyloxy)-10-[2-(1-aziridinyl)ethoxy]-1,2-bis(4-hydroxybutyl)-4-{[(4-nitrobenzyl)oxy]imino}-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthen-6-yl][2-(2-hydroxyethoxy)ethyl]carbamate | C47H64N4O12

3-Buten-1-yl [6a-(allyloxy)-10-[2-(1-aziridinyl)ethoxy]-1,2-bis(4-hydroxybutyl)-4-{[(4-nitrobenzyl)oxy]imino}-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthen-6-yl][2-(2-hydroxyethoxy)ethyl]carbamate

  • Molecular FormulaC47H64N4O12
  • Average mass877.031 Da
  • Monoisotopic mass876.452087 Da
  • ChemSpider ID4321984

More details:






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

[6a-(Allyloxy)-10-[2-(1-aziridinyl)éthoxy]-1,2-bis(4-hydroxybutyl)-4-{[(4-nitrobenzyl)oxy]imino}-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthén-6-yl][2-(2-hydroxyéthoxy)éthyl]carbamate de 3-butén-1-yl e [French] [ACD/IUPAC Name]
3-Buten-1-yl [6a-(allyloxy)-10-[2-(1-aziridinyl)ethoxy]-1,2-bis(4-hydroxybutyl)-4-{[(4-nitrobenzyl)oxy]imino}-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthen-6-yl][2-(2-hydroxyethoxy)ethyl]carbamate [ACD/IUPAC Name]
3-Buten-1-yl-[6a-(allyloxy)-10-[2-(1-aziridinyl)ethoxy]-1,2-bis(4-hydroxybutyl)-4-{[(4-nitrobenzyl)oxy]imino}-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthen-6-yl][2-(2-hydroxyethoxy)ethyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[10-[2-(1-aziridinyl)ethoxy]-1,2,4,5,6,6a,11b,11c-octahydro-1,2-bis(4-hydroxybutyl)-4-[[(4-nitrophenyl)methoxy]imino]-6a-(2-propen-1-yloxy)benzo[kl]xanthen-6-yl]-N-[2-(2-hydroxyethoxy )ethyl]-, 3-buten-1-yl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 941.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 143.6±3.0 kJ/mol
Flash Point: 523.4±37.1 °C
Index of Refraction: 1.601
Molar Refractivity: 232.4±0.5 cm3
#H bond acceptors: 16
#H bond donors: 3
#Freely Rotating Bonds: 29
#Rule of 5 Violations: 3
ACD/LogP: 6.73
ACD/LogD (pH 5.5): 5.14
ACD/BCF (pH 5.5): 2285.00
ACD/KOC (pH 5.5): 3736.37
ACD/LogD (pH 7.4): 6.35
ACD/BCF (pH 7.4): 37643.81
ACD/KOC (pH 7.4): 61554.18
Polar Surface Area: 198 Å2
Polarizability: 92.1±0.5 10-24cm3
Surface Tension: 50.7±7.0 dyne/cm
Molar Volume: 678.7±7.0 cm3

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