ChemSpider 2D Image | Benzyl (3R,6R,12R)-12-benzyl-6-{2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl}-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate | C37H42N2O7

Benzyl (3R,6R,12R)-12-benzyl-6-{2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl}-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate

  • Molecular FormulaC37H42N2O7
  • Average mass626.739 Da
  • Monoisotopic mass626.299194 Da
  • ChemSpider ID5041064

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3R,6R,12R)-12-Benzyl-6-{2-[benzyl(2-hydroxyéthyl)amino]-2-oxoéthyl}-5,13-dioxo-1-oxa-4-azacyclotridéc-8-ène-3-carboxylate de benzyle [French] [ACD/IUPAC Name]
1-Oxa-4-azacyclotridec-8-ene-3-carboxylic acid, 6-[2-[(2-hydroxyethyl)(phenylmethyl)amino]-2-oxoethyl]-5,13-dioxo-12-(phenylmethyl)-, phenylmethyl ester, (3R,6R,12R)- [ACD/Index Name]
Benzyl (3R,6R,12R)-12-benzyl-6-{2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl}-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate [ACD/IUPAC Name]
Benzyl-(3R,6R,12R)-12-benzyl-6-{2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl}-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-3-carboxylat [German] [ACD/IUPAC Name]
AML1_003514

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

Density: 1.2±0.1 g/cm3
Boiling Point: 860.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.0±3.0 kJ/mol
Flash Point: 474.1±34.3 °C
Index of Refraction: 1.567
Molar Refractivity: 173.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 947.95
ACD/KOC (pH 5.5): 4703.08
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 947.94
ACD/KOC (pH 7.4): 4703.07
Polar Surface Area: 122 Å2
Polarizability: 68.6±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 530.3±3.0 cm3

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