ChemSpider 2D Image | 7-[(2-{[(3S,7R,8R,9S)-7-Benzyl-8-(isobutyryloxy)-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl}-4-methoxy-3-pyridinyl)oxy]-7-oxoheptanoic acid | C33H40N2O12

7-[(2-{[(3S,7R,8R,9S)-7-Benzyl-8-(isobutyryloxy)-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl}-4-methoxy-3-pyridinyl)oxy]-7-oxoheptanoic acid

  • Molecular FormulaC33H40N2O12
  • Average mass656.677 Da
  • Monoisotopic mass656.258118 Da
  • ChemSpider ID23243649

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

7-[(2-{[(3S,7R,8R,9S)-7-Benzyl-8-(isobutyryloxy)-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl}-4-methoxy-3-pyridinyl)oxy]-7-oxoheptanoic acid [ACD/IUPAC Name]
7-[(2-{[(3S,7R,8R,9S)-7-Benzyl-8-(isobutyryloxy)-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl}-4-methoxy-3-pyridinyl)oxy]-7-oxoheptansäure [German] [ACD/IUPAC Name]
7-{[2-({(3S,7R,8R,9S)-7-benzyl-9-methyl-8-[(2-methylpropanoyl)oxy]-2,6-dioxo-1,5-dioxonan-3-yl}carbamoyl)-4-methoxypyridin-3-yl]oxy}-7-oxoheptanoic acid (non-preferred name)
Acide 7-[(2-{[(3S,7R,8R,9S)-7-benzyl-8-(isobutyryloxy)-9-méthyl-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl}-4-méthoxy-3-pyridinyl)oxy]-7-oxoheptanoïque [French] [ACD/IUPAC Name]
Heptanedioic acid mono-[2-((3S,7R,8R,9S)-7-benzyl-8-isobutyryloxy-9-methyl-2,6-dioxo-[1,5]dioxonan-3-ylcarbamoyl)-4-methoxy-pyridin-3-yl] ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL366936/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 843.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.5±3.0 kJ/mol
Flash Point: 464.0±34.3 °C
Index of Refraction: 1.570
Molar Refractivity: 163.6±0.4 cm3
#H bond acceptors: 14
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 7.72
ACD/KOC (pH 5.5): 86.93
ACD/LogD (pH 7.4): -0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.38
Polar Surface Area: 194 Å2
Polarizability: 64.8±0.5 10-24cm3
Surface Tension: 60.3±5.0 dyne/cm
Molar Volume: 498.5±5.0 cm3

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