ChemSpider 2D Image | (3S,6S,7R,8R)-8-Benzyl-3-{[(3,4-dimethoxy-2-pyridinyl)carbonyl]amino}-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl 2-methylpropanoate | C27H32N2O9

(3S,6S,7R,8R)-8-Benzyl-3-{[(3,4-dimethoxy-2-pyridinyl)carbonyl]amino}-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl 2-methylpropanoate

  • Molecular FormulaC27H32N2O9
  • Average mass528.551 Da
  • Monoisotopic mass528.210754 Da
  • ChemSpider ID23243659

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S,6S,7R,8R)-8-Benzyl-3-{[(3,4-dimethoxy-2-pyridinyl)carbonyl]amino}-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl 2-methylpropanoate [ACD/IUPAC Name]
(3S,6S,7R,8R)-8-Benzyl-3-{[(3,4-dimethoxy-2-pyridinyl)carbonyl]amino}-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl-2-methylpropanoat [German] [ACD/IUPAC Name]
(3S,6S,7R,8R)-8-benzyl-3-{[(3,4-dimethoxypyridin-2-yl)carbonyl]amino}-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl 2-methylpropanoate (non-preferred name)
2-Méthylpropanoate de (3S,6S,7R,8R)-8-benzyl-3-{[(3,4-diméthoxy-2-pyridinyl)carbonyl]amino}-6-méthyl-4,9-dioxo-1,5-dioxonan-7-yle [French] [ACD/IUPAC Name]
Isobutyric acid (3S,6S,7R,8R)-8-benzyl-3-[(3,4-dimethoxy-pyridine-2-carbonyl)-amino]-6-methyl-4,9-dioxo-[1,5]dioxonan-7-yl ester

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

Density: 1.3±0.1 g/cm3
Boiling Point: 724.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 105.8±3.0 kJ/mol
Flash Point: 392.1±32.9 °C
Index of Refraction: 1.565
Molar Refractivity: 134.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 36.17
ACD/KOC (pH 5.5): 453.70
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 36.25
ACD/KOC (pH 7.4): 454.69
Polar Surface Area: 139 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 55.1±5.0 dyne/cm
Molar Volume: 411.6±5.0 cm3

Click to predict properties on the Chemicalize site


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