ChemSpider 2D Image | (1R)-4,6-Di-O-acetyl-1,5-anhydro-2,3-dideoxy-1-(2-{[(4-{[(2S,3S,6S)-6-(methoxycarbonyl)-3-methyl-2-(4-methylphenyl)-1-piperidinyl]carbonyl}benzylidene)amino]oxy}ethyl)-D-erythro-hex-2-enitol | C35H42N2O9

(1R)-4,6-Di-O-acetyl-1,5-anhydro-2,3-dideoxy-1-(2-{[(4-{[(2S,3S,6S)-6-(methoxycarbonyl)-3-methyl-2-(4-methylphenyl)-1-piperidinyl]carbonyl}benzylidene)amino]oxy}ethyl)-D-erythro-hex-2-enitol

  • Molecular FormulaC35H42N2O9
  • Average mass634.716 Da
  • Monoisotopic mass634.289001 Da
  • ChemSpider ID5068961

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R)-4,6-Di-O-acetyl-1,5-anhydro-2,3-dideoxy-1-(2-{[(4-{[(2S,3S,6S)-6-(methoxycarbonyl)-3-methyl-2-(4-methylphenyl)-1-piperidinyl]carbonyl}benzylidene)amino]oxy}ethyl)-D-erythro-hex-2-enitol [ACD/IUPAC Name]
(1R)-4,6-Di-O-acetyl-1,5-anhydro-2,3-didesoxy-1-(2-{[(4-{[(2S,3S,6S)-6-(methoxycarbonyl)-3-methyl-2-(4-methylphenyl)-1-piperidinyl]carbonyl}benzyliden)amino]oxy}ethyl)-D-erythro-hex-2-enitol [German] [ACD/IUPAC Name]
(1R)-4,6-Di-O-acétyl-1,5-anhydro-2,3-didésoxy-1-(2-{[(4-{[(2S,3S,6S)-6-(méthoxycarbonyl)-3-méthyl-2-(4-méthylphényl)-1-pipéridinyl]carbonyl}benzylidène)amino]oxy}éthyl)-D-érythro-hex-2-énitol [French] [ACD/IUPAC Name]
D-arabino-Oct-4-enitol, 3,7-anhydro-2,4,5-trideoxy-1-O-[[[4-[[(2S,3S,6S)-6-(methoxycarbonyl)-3-methyl-2-(4-methylphenyl)-1-piperidinyl]carbonyl]phenyl]methylene]amino]-, 6,8-diacetate [ACD/Index Name]

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

CMLD2_000714 [DBID]
MLS000439075 [DBID]
SMR000113078 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 730.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.6±3.0 kJ/mol
Flash Point: 395.5±35.7 °C
Index of Refraction: 1.577
Molar Refractivity: 170.1±0.5 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 2105.08
ACD/KOC (pH 5.5): 8325.16
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2105.08
ACD/KOC (pH 7.4): 8325.16
Polar Surface Area: 130 Å2
Polarizability: 67.4±0.5 10-24cm3
Surface Tension: 43.9±7.0 dyne/cm
Molar Volume: 513.4±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement