ChemSpider 2D Image | 4,4'-[6a-(Allyloxy)-10-[2-(1-aziridinyl)ethoxy]-4-(methoxyimino)-6-{[2-(2-pyrazinyl)ethyl]sulfanyl}-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthene-1,2-diyl]di(1-butanol) | C38H52N4O6S

4,4'-[6a-(Allyloxy)-10-[2-(1-aziridinyl)ethoxy]-4-(methoxyimino)-6-{[2-(2-pyrazinyl)ethyl]sulfanyl}-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthene-1,2-diyl]di(1-butanol)

  • Molecular FormulaC38H52N4O6S
  • Average mass692.908 Da
  • Monoisotopic mass692.360779 Da
  • ChemSpider ID3428299

More details:

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

4,4'-[6a-(Allyloxy)-10-[2-(1-aziridinyl)ethoxy]-4-(methoxyimino)-6-{[2-(2-pyrazinyl)ethyl]sulfanyl}-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthen-1,2-diyl]di(1-butanol) [German] [ACD/IUPAC Name]
4,4'-[6a-(Allyloxy)-10-[2-(1-aziridinyl)ethoxy]-4-(methoxyimino)-6-{[2-(2-pyrazinyl)ethyl]sulfanyl}-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthene-1,2-diyl]di(1-butanol) [ACD/IUPAC Name]
4,4'-[6a-(Allyloxy)-10-[2-(1-aziridinyl)éthoxy]-4-(méthoxyimino)-6-{[2-(2-pyrazinyl)éthyl]sulfanyl}-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthène-1,2-diyl]di(1-butanol) [French] [ACD/IUPAC Name]
Benzo[kl]xanthen-4(2H)-one, 10-[2-(1-aziridinyl)ethoxy]-1,5,6,6a,11b,11c-hexahydro-1,2-bis(4-hydroxybutyl)-6a-(2-propen-1-yloxy)-6-[[2-(2-pyrazinyl)ethyl]thio]-, O-methyloxime [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 808.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.3±3.0 kJ/mol
Flash Point: 442.8±37.1 °C
Index of Refraction: 1.631
Molar Refractivity: 190.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 2
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 281.03
ACD/KOC (pH 5.5): 833.80
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4627.61
ACD/KOC (pH 7.4): 13729.85
Polar Surface Area: 144 Å2
Polarizability: 75.6±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 535.3±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement