ChemSpider 2D Image | (3S)-4-[(2S,4R)-4-Benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]ammonio}-5-oxopentyl]-3-[(2-methyl-2-propanyl)carbamoyl]-1-(3-pyridinylmethyl)piperazin-1-ium | C36H49N5O4

(3S)-4-[(2S,4R)-4-Benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]ammonio}-5-oxopentyl]-3-[(2-methyl-2-propanyl)carbamoyl]-1-(3-pyridinylmethyl)piperazin-1-ium

  • Molecular FormulaC36H49N5O4
  • Average mass615.804 Da
  • Monoisotopic mass615.377380 Da
  • ChemSpider ID21258551

  • Charge - Charge

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S)-4-[(2S,4R)-4-Benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]ammonio}-5-oxopentyl]-3-[(2-methyl-2-propanyl)carbamoyl]-1-(3-pyridinylmethyl)piperazin-1-ium [ACD/IUPAC Name]
(3S)-4-[(2S,4R)-4-Benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]ammonio}-5-oxopentyl]-3-[(2-methyl-2-propanyl)carbamoyl]-1-(3-pyridinylmethyl)piperazin-1-ium [German] [ACD/IUPAC Name]
(3S)-4-[(2S,4R)-4-Benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-indén-1-yl]ammonio}-5-oxopentyl]-3-[(2-méthyl-2-propanyl)carbamoyl]-1-(3-pyridinylméthyl)pipérazin-1-ium [French] [ACD/IUPAC Name]

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

Density:
Boiling Point: 877.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.7±3.0 kJ/mol
Flash Point: 484.7±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 50.65
ACD/KOC (pH 5.5): 452.04
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 118.03
ACD/KOC (pH 7.4): 1053.30
Polar Surface Area: 124 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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