ChemSpider 2D Image | (2R,3S,6S,7R,8R)-3-[(3-Formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(2-methylhexyl)-4,9-dioxo-1,5-dioxonan-7-yl benzoate | C31H38N2O9

(2R,3S,6S,7R,8R)-3-[(3-Formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(2-methylhexyl)-4,9-dioxo-1,5-dioxonan-7-yl benzoate

  • Molecular FormulaC31H38N2O9
  • Average mass582.641 Da
  • Monoisotopic mass582.257751 Da
  • ChemSpider ID24685950

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(2R,3S,6S,7R,8R)-3-[(3-Formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(2-methylhexyl)-4,9-dioxo-1,5-dioxonan-7-yl benzoate [ACD/IUPAC Name]
(2R,3S,6S,7R,8R)-3-[(3-Formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(2-methylhexyl)-4,9-dioxo-1,5-dioxonan-7-yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de (2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-diméthyl-8-(2-méthylhexyl)-4,9-dioxo-1,5-dioxonan-7-yle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL442614/
splenocin H

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

Density: 1.3±0.1 g/cm3
Boiling Point: 805.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 121.2±3.0 kJ/mol
Flash Point: 441.2±34.3 °C
Index of Refraction: 1.580
Molar Refractivity: 152.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 3577.13
ACD/KOC (pH 5.5): 12130.65
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 1952.53
ACD/KOC (pH 7.4): 6621.35
Polar Surface Area: 157 Å2
Polarizability: 60.3±0.5 10-24cm3
Surface Tension: 57.3±5.0 dyne/cm
Molar Volume: 457.1±5.0 cm3

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