ChemSpider 2D Image | (1R,5R,7S,8R,11S,13R)-13-[(3-O-Acetyl-6-deoxy-2,4-di-O-methyl-L-mannopyranosyl)oxy]-5,8-dimethyl-5-[(3E,5E)-3,5-octadien-1-yl]-3-oxo-4,15-dioxabicyclo[9.3.1]pentadecane-1,7-diyl diacetate | C37H58O13

(1R,5R,7S,8R,11S,13R)-13-[(3-O-Acetyl-6-deoxy-2,4-di-O-methyl-L-mannopyranosyl)oxy]-5,8-dimethyl-5-[(3E,5E)-3,5-octadien-1-yl]-3-oxo-4,15-dioxabicyclo[9.3.1]pentadecane-1,7-diyl diacetate

  • Molecular FormulaC37H58O13
  • Average mass710.849 Da
  • Monoisotopic mass710.387756 Da
  • ChemSpider ID9236689

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(1R,5R,7S,8R,11S,13R)-13-[(3-O-Acetyl-6-deoxy-2,4-di-O-methyl-L-mannopyranosyl)oxy]-5,8-dimethyl-5-[(3E,5E)-3,5-octadien-1-yl]-3-oxo-4,15-dioxabicyclo[9.3.1]pentadecane-1,7-diyl diacetate [ACD/IUPAC Name]
(1R,5R,7S,8R,11S,13R)-13-[(3-O-Acetyl-6-desoxy-2,4-di-O-methyl-L-mannopyranosyl)oxy]-5,8-dimethyl-5-[(3E,5E)-3,5-octadien-1-yl]-3-oxo-4,15-dioxabicyclo[9.3.1]pentadecan-1,7-diyl-diacetat [German] [ACD/IUPAC Name]
4,15-Dioxabicyclo[9.3.1]pentadecan-3-one, 13-[(3-O-acetyl-6-deoxy-2,4-di-O-methyl-L-mannopyranosyl)oxy]-1,7-bis(acetyloxy)-5,8-dimethyl-5-[(3E,5E)-3,5-octadien-1-yl]-, (1R,5R,7S,8R,11S,13R)- [ACD/Index Name]
Diacétate de (1R,5R,7S,8R,11S,13R)-13-[(3-O-acétyl-6-désoxy-2,4-di-O-méthyl-L-mannopyranosyl)oxy]-5,8-diméthyl-5-[(3E,5E)-3,5-octadién-1-yl]-3-oxo-4,15-dioxabicyclo[9.3.1]pentadécane-1,7-diyle [French] [ACD/IUPAC 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: 734.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.2±3.0 kJ/mol
Flash Point: 294.1±32.9 °C
Index of Refraction: 1.513
Molar Refractivity: 183.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 5.97
ACD/LogD (pH 5.5): 5.66
ACD/BCF (pH 5.5): 11818.67
ACD/KOC (pH 5.5): 28624.19
ACD/LogD (pH 7.4): 5.66
ACD/BCF (pH 7.4): 11818.67
ACD/KOC (pH 7.4): 28624.19
Polar Surface Area: 151 Å2
Polarizability: 72.6±0.5 10-24cm3
Surface Tension: 45.0±5.0 dyne/cm
Molar Volume: 608.9±5.0 cm3

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