ChemSpider 2D Image | (3S,6S,7R,8R)-8-Benzyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl 2-methylpropanoate | C27H30N2O9

(3S,6S,7R,8R)-8-Benzyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl 2-methylpropanoate

  • Molecular FormulaC27H30N2O9
  • Average mass526.535 Da
  • Monoisotopic mass526.195129 Da
  • ChemSpider ID8729503

  • 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-formamido-2-hydroxybenzoyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl 2-methylpropanoate [ACD/IUPAC Name]
(3S,6S,7R,8R)-8-Benzyl-3-[(3-formamido-2-hydroxybenzoyl)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-(formylamino)-2-hydroxybenzoyl]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-formamido-2-hydroxybenzoyl)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-formylamino-2-hydroxy-benzoylamino)-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: 790.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.0±3.0 kJ/mol
Flash Point: 431.9±32.9 °C
Index of Refraction: 1.597
Molar Refractivity: 133.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 106.39
ACD/KOC (pH 5.5): 979.81
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 58.02
ACD/KOC (pH 7.4): 534.33
Polar Surface Area: 157 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 61.7±5.0 dyne/cm
Molar Volume: 392.3±5.0 cm3

Click to predict properties on the Chemicalize site


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