ChemSpider 2D Image | (1R,2R,6S,6aS,11bS,11cS)-1,2-Bis(4-hydroxybutyl)-4-{[(2-methyl-2-propanyl)oxy]imino}-6-[5-(tetrahydro-2H-pyran-2-yloxy)-1H-1,2,3-triazol-1-yl]-2,4,5,6,11b,11c-hexahydrobenzo[kl]xanthene-6a,10(1H)-diol | C35H50N4O8

(1R,2R,6S,6aS,11bS,11cS)-1,2-Bis(4-hydroxybutyl)-4-{[(2-methyl-2-propanyl)oxy]imino}-6-[5-(tetrahydro-2H-pyran-2-yloxy)-1H-1,2,3-triazol-1-yl]-2,4,5,6,11b,11c-hexahydrobenzo[kl]xanthene-6a,10(1H)-diol

  • Molecular FormulaC35H50N4O8
  • Average mass654.794 Da
  • Monoisotopic mass654.362854 Da
  • ChemSpider ID5059168

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(1R,2R,6S,6aS,11bS,11cS)-1,2-Bis(4-hydroxybutyl)-4-{[(2-methyl-2-propanyl)oxy]imino}-6-[5-(tetrahydro-2H-pyran-2-yloxy)-1H-1,2,3-triazol-1-yl]-2,4,5,6,11b,11c-hexahydrobenzo[kl]xanthen-6a,10(1H)-diol [German] [ACD/IUPAC Name]
(1R,2R,6S,6aS,11bS,11cS)-1,2-Bis(4-hydroxybutyl)-4-{[(2-methyl-2-propanyl)oxy]imino}-6-[5-(tetrahydro-2H-pyran-2-yloxy)-1H-1,2,3-triazol-1-yl]-2,4,5,6,11b,11c-hexahydrobenzo[kl]xanthene-6a,10(1H)-diol [ACD/IUPAC Name]
(1R,2R,6S,6aS,11bS,11cS)-1,2-Bis(4-hydroxybutyl)-4-{[(2-méthyl-2-propanyl)oxy]imino}-6-[5-(tétrahydro-2H-pyran-2-yloxy)-1H-1,2,3-triazol-1-yl]-2,4,5,6,11b,11c-hexahydrobenzo[kl]xanthène-6a,10(1H)-diol [French] [ACD/IUPAC Name]
Benzo[kl]xanthen-4(2H)-one, 1,5,6,6a,11b,11c-hexahydro-6a,10-dihydroxy-1,2-bis(4-hydroxybutyl)-6-[5-[(tetrahydro-2H-pyran-2-yl)oxy]-1H-1,2,3-triazol-1-yl]-, O-(1,1-dimethylethyl)oxime, (1R,2R,6S,6aS,1 1bS,11cS)- [ACD/Index Name]
CLL1_000735

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

Density: 1.4±0.1 g/cm3
Boiling Point: 825.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 125.8±3.0 kJ/mol
Flash Point: 453.2±37.1 °C
Index of Refraction: 1.646
Molar Refractivity: 171.2±0.5 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 308.36
ACD/KOC (pH 5.5): 2105.06
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 307.74
ACD/KOC (pH 7.4): 2100.88
Polar Surface Area: 161 Å2
Polarizability: 67.9±0.5 10-24cm3
Surface Tension: 53.7±7.0 dyne/cm
Molar Volume: 471.7±7.0 cm3

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