ChemSpider 2D Image | (2R,3R,4S,5S,6R)-2-({[(2S,3aS,7aS)-1-{2-[(1-Carboxypropyl)amino]propanoyl}octahydro-1H-indol-2-yl]carbonyl}oxy)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-carboxylic acid | C23H36N2O11

(2R,3R,4S,5S,6R)-2-({[(2S,3aS,7aS)-1-{2-[(1-Carboxypropyl)amino]propanoyl}octahydro-1H-indol-2-yl]carbonyl}oxy)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-carboxylic acid

  • Molecular FormulaC23H36N2O11
  • Average mass516.539 Da
  • Monoisotopic mass516.231934 Da
  • ChemSpider ID156622

  • defined stereocentres - 8 of 10 defined stereocentres

More details:

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

(2R,3R,4S,5S,6R)-2-({[(2S,3aS,7aS)-1-{2-[(1-Carboxypropyl)amino]propanoyl}octahydro-1H-indol-2-yl]carbonyl}oxy)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-carbonsäure [German] [ACD/IUPAC Name]
(2R,3R,4S,5S,6R)-2-({[(2S,3aS,7aS)-1-{2-[(1-Carboxypropyl)amino]propanoyl}octahydro-1H-indol-2-yl]carbonyl}oxy)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-carboxylic acid [ACD/IUPAC Name]
Acide (2R,3R,4S,5S,6R)-2-({[(2S,3aS,7aS)-1-{2-[(1-carboxypropyl)amino]propanoyl}octahydro-1H-indol-2-yl]carbonyl}oxy)-3,4,5-trihydroxy-6-méthyltétrahydro-2H-pyrane-2-carboxylique [French] [ACD/IUPAC Name]
(2R,3R,4S,5R,6R)-2-[(2S,3AS,7AS)-1-[2-(1-CARBOXYPROPYLAMINO)PROPANOYL]2,3,3A,4,5,6,7,7A-OCTAHYDROINDOLE-2-CARBONYL]OXY-3,4,5-TRIHYDROXY-6-METHYL-OXANE-2-CARBOXYLIC ACID
(2R,3R,4S,5S,6R)-2-[(2S,3aS,7aS)-1-{2-[(1-carboxypropyl)amino]propanoyl}-octahydro-1H-indole-2-carbonyloxy]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
(2R,3R,4S,5S,6R)-2-[(2S,3aS,7aS)-1-{2-[(1-carboxypropyl)amino]propanoyl}-octahydroindole-2-carbonyloxy]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
120381-56-8 [RN]
Perindoprilat glucuronide

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

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

Density: 1.5±0.1 g/cm3
Boiling Point: 746.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 124.2±6.0 kJ/mol
Flash Point: 405.3±32.9 °C
Index of Refraction: 1.599
Molar Refractivity: 121.4±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 2.81
ACD/LogD (pH 5.5): -2.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 203 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 73.9±5.0 dyne/cm
Molar Volume: 355.4±5.0 cm3

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