ChemSpider 2D Image | Ethyl (5s,8s,11r)-8-Benzyl-5-(2-Tert-Butoxy-2-Oxoethyl)-3,6,9-Trioxo-11-{[(3s)-2-Oxopyrrolidin-3-Yl]methyl}-1-Phenyl-2-Oxa-4,7,10-Triazatetradecan-14-Oate | C36H48N4O9

Ethyl (5s,8s,11r)-8-Benzyl-5-(2-Tert-Butoxy-2-Oxoethyl)-3,6,9-Trioxo-11-{[(3s)-2-Oxopyrrolidin-3-Yl]methyl}-1-Phenyl-2-Oxa-4,7,10-Triazatetradecan-14-Oate

  • Molecular FormulaC36H48N4O9
  • Average mass680.788 Da
  • Monoisotopic mass680.342102 Da
  • ChemSpider ID35035961

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(5S,8S,11R)-8-Benzyl-5-{2-[(2-méthyl-2-propanyl)oxy]-2-oxoéthyl}-3,6,9-trioxo-11-{[(3S)-2-oxo-3-pyrrolidinyl]méthyl}-1-phényl-2-oxa-4,7,10-triazatétradécan-14-oate d'éthyle (non-preferred name) [French] [ACD/IUPAC Name]
Ethyl (5s,8s,11r)-8-Benzyl-5-(2-Tert-Butoxy-2-Oxoethyl)-3,6,9-Trioxo-11-{[(3s)-2-Oxopyrrolidin-3-Yl]methyl}-1-Phenyl-2-Oxa-4,7,10-Triazatetradecan-14-Oate
Ethyl (5S,8S,11R)-8-benzyl-5-{2-[(2-methyl-2-propanyl)oxy]-2-oxoethyl}-3,6,9-trioxo-11-{[(3S)-2-oxo-3-pyrrolidinyl]methyl}-1-phenyl-2-oxa-4,7,10-triazatetradecan-14-oate (non-preferred name) [ACD/IUPAC Name]
Ethyl-(5S,8S,11R)-8-benzyl-5-{2-[(2-methyl-2-propanyl)oxy]-2-oxoethyl}-3,6,9-trioxo-11-{[(3S)-2-oxo-3-pyrrolidinyl]methyl}-1-phenyl-2-oxa-4,7,10-triazatetradecan-14-oat (non-preferred name) [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 915.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.2±3.0 kJ/mol
Flash Point: 507.7±34.3 °C
Index of Refraction: 1.543
Molar Refractivity: 179.6±0.3 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 2
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 889.16
ACD/KOC (pH 5.5): 4492.38
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 887.90
ACD/KOC (pH 7.4): 4486.00
Polar Surface Area: 178 Å2
Polarizability: 71.2±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 569.7±3.0 cm3

Click to predict properties on the Chemicalize site


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