ChemSpider 2D Image | 5-(2-{2-[(TERT-BUTOXY-HYDROXY-METHYL)-AMINO]-1-HYDROXY-3-PHENYL-PROPYLAMINO}-3-HYDROXY-3-PENTYLAMINO-PROPYL)-2-CARBOXYMETHOXY-BENZOIC ACID | C31H47N3O9

5-(2-{2-[(TERT-BUTOXY-HYDROXY-METHYL)-AMINO]-1-HYDROXY-3-PHENYL-PROPYLAMINO}-3-HYDROXY-3-PENTYLAMINO-PROPYL)-2-CARBOXYMETHOXY-BENZOIC ACID

  • Molecular FormulaC31H47N3O9
  • Average mass605.720 Da
  • Monoisotopic mass605.331238 Da
  • ChemSpider ID4451413
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

2-(Carboxymethoxy)-5-[(2S,3R)-3-hydroxy-2-{[(1S,2S)-1-hydroxy-2-({(S)-hydroxy[(2-methyl-2-propanyl)oxy]methyl}amino)-3-phenylpropyl]amino}-3-(pentylamino)propyl]benzoesäure [German] [ACD/IUPAC Name]
2-(Carboxymethoxy)-5-[(2S,3R)-3-hydroxy-2-{[(1S,2S)-1-hydroxy-2-({(S)-hydroxy[(2-methyl-2-propanyl)oxy]methyl}amino)-3-phenylpropyl]amino}-3-(pentylamino)propyl]benzoic acid [ACD/IUPAC Name]
5-(2-{2-[(TERT-BUTOXY-HYDROXY-METHYL)-AMINO]-1-HYDROXY-3-PHENYL-PROPYLAMINO}-3-HYDROXY-3-PENTYLAMINO-PROPYL)-2-CARBOXYMETHOXY-BENZOIC ACID
Acide 2-(carboxyméthoxy)-5-[(2S,3R)-3-hydroxy-2-{[(1S,2S)-1-hydroxy-2-({(S)-hydroxy[(2-méthyl-2-propanyl)oxy]méthyl}amino)-3-phénylpropyl]amino}-3-(pentylamino)propyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-(carboxymethoxy)-5-[(2S,3R)-2-[[(1S,2S)-2-[[(S)-(1,1-dimethylethoxy)hydroxymethyl]amino]-1-hydroxy-3-phenylpropyl]amino]-3-hydroxy-3-(pentylamino)propyl]- [ACD/Index Name]
PNU177836

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 820.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.1±3.0 kJ/mol
Flash Point: 450.3±34.3 °C
Index of Refraction: 1.576
Molar Refractivity: 161.8±0.3 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 4
ACD/LogP: 5.67
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.07
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 190 Å2
Polarizability: 64.2±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 489.0±3.0 cm3

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