ChemSpider 2D Image | (1S)-1,5-Anhydro-2,4-di-O-benzyl-1-{(3S)-2-cyano-2,3-dimethyl-5-[(Z)-(4-methyl-4-{[(2-methyl-2-propanyl)oxy]methyl}-5-oxo-2-pyrrolidinylidene)methyl]-3,4-dihydro-2H-pyrrol-3-yl}-3,6-dideoxy-D-xylo-hex itol | C38H49N3O5

(1S)-1,5-Anhydro-2,4-di-O-benzyl-1-{(3S)-2-cyano-2,3-dimethyl-5-[(Z)-(4-methyl-4-{[(2-methyl-2-propanyl)oxy]methyl}-5-oxo-2-pyrrolidinylidene)methyl]-3,4-dihydro-2H-pyrrol-3-yl}-3,6-dideoxy-D-xylo-hex itol

  • Molecular FormulaC38H49N3O5
  • Average mass627.813 Da
  • Monoisotopic mass627.367249 Da
  • ChemSpider ID9170957

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(1S)-1,5-Anhydro-2,4-di-O-benzyl-1-{(3S)-2-cyan-2,3-dimethyl-5-[(Z)-(4-methyl-4-{[(2-methyl-2-propanyl)oxy]methyl}-5-oxo-2-pyrrolidinyliden)methyl]-3,4-dihydro-2H-pyrrol-3-yl}-3,6-didesoxy-D-xylo-hexi tol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-2,4-di-O-benzyl-1-{(3S)-2-cyano-2,3-dimethyl-5-[(Z)-(4-methyl-4-{[(2-methyl-2-propanyl)oxy]methyl}-5-oxo-2-pyrrolidinylidene)methyl]-3,4-dihydro-2H-pyrrol-3-yl}-3,6-dideoxy-D-xylo-hex itol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-2,4-di-O-benzyl-1-{(3S)-2-cyano-2,3-diméthyl-5-[(Z)-(4-méthyl-4-{[(2-méthyl-2-propanyl)oxy]méthyl}-5-oxo-2-pyrrolidinylidène)méthyl]-3,4-dihydro-2H-pyrrol-3-yl}-3,6-didésoxy-D-xylo-he xitol [French] [ACD/IUPAC Name]
D-xylo-Hexitol, 1,5-anhydro-1-C-[(3S)-2-cyano-5-[(Z)-[4-[(1,1-dimethylethoxy)methyl]-4-methyl-5-oxo-2-pyrrolidinylidene]methyl]-3,4-dihydro-2,3-dimethyl-2H-pyrrol-3-yl]-3,6-dideoxy-2,4-bis-O-(phenylme thyl)-, (1S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 737.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.6±3.0 kJ/mol
Flash Point: 399.9±32.9 °C
Index of Refraction: 1.575
Molar Refractivity: 180.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 6.23
ACD/LogD (pH 5.5): 6.01
ACD/BCF (pH 5.5): 21635.12
ACD/KOC (pH 5.5): 44092.22
ACD/LogD (pH 7.4): 6.01
ACD/BCF (pH 7.4): 21692.47
ACD/KOC (pH 7.4): 44209.09
Polar Surface Area: 102 Å2
Polarizability: 71.4±0.5 10-24cm3
Surface Tension: 41.4±7.0 dyne/cm
Molar Volume: 545.3±7.0 cm3

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