ChemSpider 2D Image | (1S,2R,7aS)-1-({[(2E)-3-{4-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]phenyl}-2-propenoyl]oxy}methyl)hexahydro-1H-pyrrolizin-2-yl (2E)-2-methyl-2-butenoate | C28H37NO9

(1S,2R,7aS)-1-({[(2E)-3-{4-[(6-Deoxy-α-L-mannopyranosyl)oxy]phenyl}-2-propenoyl]oxy}methyl)hexahydro-1H-pyrrolizin-2-yl (2E)-2-methyl-2-butenoate

  • Molecular FormulaC28H37NO9
  • Average mass531.595 Da
  • Monoisotopic mass531.246826 Da
  • ChemSpider ID4944700

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,2R,7aS)-1-({[(2E)-3-{4-[(6-Deoxy-α-L-mannopyranosyl)oxy]phenyl}-2-propenoyl]oxy}methyl)hexahydro-1H-pyrrolizin-2-yl (2E)-2-methyl-2-butenoate [ACD/IUPAC Name]
(1S,2R,7aS)-1-({[(2E)-3-{4-[(6-Desoxy-α-L-mannopyranosyl)oxy]phenyl}-2-propenoyl]oxy}methyl)hexahydro-1H-pyrrolizin-2-yl-(2E)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
(2E)-2-Méthyl-2-buténoate de (1S,2R,7aS)-1-({[(2E)-3-{4-[(6-désoxy-α-L-mannopyranosyl)oxy]phényl}-2-propenoyl]oxy}méthyl)hexahydro-1H-pyrrolizin-2-yle [French] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (1S,2R,7aS)-1-[[[(2E)-3-[4-[(6-deoxy-α-L-mannopyranosyl)oxy]phenyl]-1-oxo-2-propen-1-yl]oxy]methyl]hexahydro-1H-pyrrolizin-2-yl ester, (2E)- [ACD/Index Name]
2-Butenoic acid, 2-methyl-, (1S,2R,7aS)-1-((((2E)-3-(4-((6-deoxy-α-L-mannopyranosyl)oxy)phenyl)-1-oxo-2-propenyl)oxy)methyl)hexahydro-1H-pyrrolizin-2-yl ester, (2Z)-
70474-34-9 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 694.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.9±3.0 kJ/mol
Flash Point: 374.0±31.5 °C
Index of Refraction: 1.606
Molar Refractivity: 137.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.14
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 10.05
ACD/KOC (pH 7.4): 107.84
Polar Surface Area: 135 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 61.8±5.0 dyne/cm
Molar Volume: 399.1±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement