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

(2S,3S,4S,5R)-6-[({(2S,3aS,7aS)-1-[(2S)-2-{[(1S)-1-Carboxybutyl]amino}propanoyl]octahydro-1H-indol-2-yl}carbonyl)oxy]-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid (non-preferred name)

  • Molecular FormulaC23H36N2O11
  • Average mass516.539 Da
  • Monoisotopic mass516.231934 Da
  • ChemSpider ID114392446

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(2S,3S,4S,5R)-6-[({(2S,3aS,7aS)-1-[(2S)-2-{[(1S)-1-Carboxybutyl]amino}propanoyl]octahydro-1H-indol-2-yl}carbonyl)oxy]-3,4,5-trihydroxytetrahydro-2H-pyran-2-carbonsäure (non-preferred name) [German] [ACD/IUPAC Name]
(2S,3S,4S,5R)-6-[({(2S,3aS,7aS)-1-[(2S)-2-{[(1S)-1-Carboxybutyl]amino}propanoyl]octahydro-1H-indol-2-yl}carbonyl)oxy]-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid (non-preferred name) [ACD/IUPAC Name]
Acide (2S,3S,4S,5R)-6-[({(2S,3aS,7aS)-1-[(2S)-2-{[(1S)-1-carboxybutyl]amino}propanoyl]octahydro-1H-indol-2-yl}carbonyl)oxy]-3,4,5-trihydroxytétrahydro-2H-pyrane-2-carboxylique (non-preferred name) [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 757.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 125.9±6.0 kJ/mol
Flash Point: 412.0±32.9 °C
Index of Refraction: 1.598
Molar Refractivity: 121.4±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 2.25
ACD/LogD (pH 5.5): -2.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.59
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: 74.2±5.0 dyne/cm
Molar Volume: 355.6±5.0 cm3

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