ChemSpider 2D Image | 2-Methyl-2-propanyl 1-[6a,10-dihydroxy-1,2-bis(4-hydroxybutyl)-4-{[(2-methyl-2-propanyl)oxy]imino}-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthen-6-yl]-1H-1,2,3-triazole-5-carboxylate | C35H50N4O8

2-Methyl-2-propanyl 1-[6a,10-dihydroxy-1,2-bis(4-hydroxybutyl)-4-{[(2-methyl-2-propanyl)oxy]imino}-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthen-6-yl]-1H-1,2,3-triazole-5-carboxylate

  • Molecular FormulaC35H50N4O8
  • Average mass654.794 Da
  • Monoisotopic mass654.362854 Da
  • ChemSpider ID4403031

More details:

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

1-[6a,10-Dihydroxy-1,2-bis(4-hydroxybutyl)-4-{[(2-méthyl-2-propanyl)oxy]imino}-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthén-6-yl]-1H-1,2,3-triazole-5-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
1H-1,2,3-Triazole-5-carboxylic acid, 1-[4-[(1,1-dimethylethoxy)imino]-1,2,4,5,6,6a,11b,11c-octahydro-6a,10-dihydroxy-1,2-bis(4-hydroxybutyl)benzo[kl]xanthen-6-yl]-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 1-[6a,10-dihydroxy-1,2-bis(4-hydroxybutyl)-4-{[(2-methyl-2-propanyl)oxy]imino}-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthen-6-yl]-1H-1,2,3-triazole-5-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-1-[6a,10-dihydroxy-1,2-bis(4-hydroxybutyl)-4-{[(2-methyl-2-propanyl)oxy]imino}-1,2,4,5,6,6a,11b,11c-octahydrobenzo[kl]xanthen-6-yl]-1H-1,2,3-triazol-5-carboxylat [German] [ACD/IUPAC 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: 797.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 121.6±3.0 kJ/mol
Flash Point: 435.9±35.7 °C
Index of Refraction: 1.619
Molar Refractivity: 173.1±0.5 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2583.44
ACD/KOC (pH 5.5): 9639.26
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2578.34
ACD/KOC (pH 7.4): 9620.25
Polar Surface Area: 169 Å2
Polarizability: 68.6±0.5 10-24cm3
Surface Tension: 49.6±7.0 dyne/cm
Molar Volume: 493.8±7.0 cm3

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