ChemSpider 2D Image | Methyl (2S)-1-[(2R,8S,12S,13S)-2,13-dibenzyl-8-[(2S)-2-butanyl]-12-hydroxy-15-{(2S)-1-[(2R,3S)-2-{[(2S)-2-hydroxy-3-methylbutanoyl]oxy}-3-methylpentanoyl]-2-pyrrolidinyl}-3-methyl-4,7,10,15-tetraoxo-3 ,6,9,14-tetraazapentadecan-1-oyl]-2-pyrrolidinecarboxylate (non-preferred name) | C51H74N6O12

Methyl (2S)-1-[(2R,8S,12S,13S)-2,13-dibenzyl-8-[(2S)-2-butanyl]-12-hydroxy-15-{(2S)-1-[(2R,3S)-2-{[(2S)-2-hydroxy-3-methylbutanoyl]oxy}-3-methylpentanoyl]-2-pyrrolidinyl}-3-methyl-4,7,10,15-tetraoxo-3 ,6,9,14-tetraazapentadecan-1-oyl]-2-pyrrolidinecarboxylate (non-preferred name)

  • Molecular FormulaC51H74N6O12
  • Average mass963.166 Da
  • Monoisotopic mass962.536499 Da
  • ChemSpider ID35517117

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2S)-1-[(2R,8S,12S,13S)-2,13-Dibenzyl-8-[(2S)-2-butanyl]-12-hydroxy-15-{(2S)-1-[(2R,3S)-2-{[(2S)-2-hydroxy-3-méthylbutanoyl]oxy}-3-méthylpentanoyl]-2-pyrrolidinyl}-3-méthyl-4,7,10,15-tétraoxo-3,6,9,14 -tetraazapentadecan-1-oyl]-2-pyrrolidinecarboxylate de méthyle (non-preferred name) [French] [ACD/IUPAC Name]
Methyl (2S)-1-[(2R,8S,12S,13S)-2,13-dibenzyl-8-[(2S)-2-butanyl]-12-hydroxy-15-{(2S)-1-[(2R,3S)-2-{[(2S)-2-hydroxy-3-methylbutanoyl]oxy}-3-methylpentanoyl]-2-pyrrolidinyl}-3-methyl-4,7,10,15-tetraoxo-3 ,6,9,14-tetraazapentadecan-1-oyl]-2-pyrrolidinecarboxylate (non-preferred name) [ACD/IUPAC Name]
Methyl-(2S)-1-[(2R,8S,12S,13S)-2,13-dibenzyl-8-[(2S)-2-butanyl]-12-hydroxy-15-{(2S)-1-[(2R,3S)-2-{[(2S)-2-hydroxy-3-methylbutanoyl]oxy}-3-methylpentanoyl]-2-pyrrolidinyl}-3-methyl-4,7,10,15-tetraoxo-3 ,6,9,14-tetraazapentadecan-1-oyl]-2-pyrrolidincarboxylat (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: 1143.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 176.6±3.0 kJ/mol
Flash Point: 645.2±34.3 °C
Index of Refraction: 1.559
Molar Refractivity: 255.1±0.3 cm3
#H bond acceptors: 18
#H bond donors: 5
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 4
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 372.48
ACD/KOC (pH 5.5): 2408.37
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 372.48
ACD/KOC (pH 7.4): 2408.36
Polar Surface Area: 241 Å2
Polarizability: 101.1±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 790.4±3.0 cm3

Click to predict properties on the Chemicalize site


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