ChemSpider 2D Image | (2S,8S,8aR)-2-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-5-methylhexanoyl}oxy)-5-oxo-1,2,3,5,8,8a-hexahydroindolizin-8-yl 3-methoxybenzoate | C28H38N2O9

(2S,8S,8aR)-2-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-5-methylhexanoyl}oxy)-5-oxo-1,2,3,5,8,8a-hexahydroindolizin-8-yl 3-methoxybenzoate

  • Molecular FormulaC28H38N2O9
  • Average mass546.609 Da
  • Monoisotopic mass546.257751 Da
  • ChemSpider ID23199926

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2S,8S,8aR)-2-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-5-methylhexanoyl}oxy)-5-oxo-1,2,3,5,8,8a-hexahydroindolizin-8-yl 3-methoxybenzoate
(2S,8S,8aR)-2-{[(2R,3S)-2-Hydroxy-5-methyl-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)hexanoyl]oxy}-5-oxo-1,2,3,5,8,8a-hexahydro-8-indolizinyl 3-methoxybenzoate [ACD/IUPAC Name]
(2S,8S,8aR)-2-{[(2R,3S)-2-Hydroxy-5-methyl-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)hexanoyl]oxy}-5-oxo-1,2,3,5,8,8a-hexahydro-8-indolizinyl-3-methoxybenzoat [German] [ACD/IUPAC Name]
3-Méthoxybenzoate de (2S,8S,8aR)-2-{[(2R,3S)-2-hydroxy-5-méthyl-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)hexanoyl]oxy}-5-oxo-1,2,3,5,8,8a-hexahydro-8-indolizinyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-methoxy-, (2S,8S,8aR)-2-[[(2R,3S)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-5-methyl-1-oxohexyl]oxy]-1,2,3,5,8,8a-hexahydro-5-oxo-8-indolizinyl ester [ACD/Index Name]
3-Methoxy-benzoic acid (2S,8S,8aR)-2-((S)-hydroxy-5-methyl-1-(R)-3-tert-butoxycarbonylamino-2-oxo-hexyloxy)-5-oxo-1,2,3,5,8,8a-hexahydro-indolizin-8-yl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL333949/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 720.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.4±3.0 kJ/mol
Flash Point: 389.3±32.9 °C
Index of Refraction: 1.568
Molar Refractivity: 140.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 173.38
ACD/KOC (pH 5.5): 1394.07
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 173.37
ACD/KOC (pH 7.4): 1393.97
Polar Surface Area: 141 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 430.4±5.0 cm3

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