ChemSpider 2D Image | (5S)-1,5-Anhydro-5-[(1R,2E)-4-(butylamino)-1-hydroxy-2-methyl-4-oxo-2-buten-1-yl]-2-deoxy-2-[(2E,4R,5S)-5-hydroxy-4-methyl-2-hexen-1-yl]-L-arabinitol | C21H37NO6

(5S)-1,5-Anhydro-5-[(1R,2E)-4-(butylamino)-1-hydroxy-2-methyl-4-oxo-2-buten-1-yl]-2-deoxy-2-[(2E,4R,5S)-5-hydroxy-4-methyl-2-hexen-1-yl]-L-arabinitol

  • Molecular FormulaC21H37NO6
  • Average mass399.522 Da
  • Monoisotopic mass399.262085 Da
  • ChemSpider ID23334254

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(5S)-1,5-Anhydro-5-[(1R,2E)-4-(butylamino)-1-hydroxy-2-methyl-4-oxo-2-buten-1-yl]-2-deoxy-2-[(2E,4R,5S)-5-hydroxy-4-methyl-2-hexen-1-yl]-L-arabinitol [ACD/IUPAC Name]
(5S)-1,5-Anhydro-5-[(1R,2E)-4-(butylamino)-1-hydroxy-2-methyl-4-oxo-2-buten-1-yl]-2-desoxy-2-[(2E,4R,5S)-5-hydroxy-4-methyl-2-hexen-1-yl]-L-arabinitol [German] [ACD/IUPAC Name]
(5S)-1,5-Anhydro-5-[(1R,2E)-4-(butylamino)-1-hydroxy-2-méthyl-4-oxo-2-butén-1-yl]-2-désoxy-2-[(2E,4R,5S)-5-hydroxy-4-méthyl-2-hexén-1-yl]-L-arabinitol [French] [ACD/IUPAC Name]
(2E,4R)-N-butyl-4-{(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhex-2-en-1-yl]tetrahydro-2H-pyran-2-yl}-4-hydroxy-3-methylbut-2-enamide (non-preferred name)
(4R)-{(2S,3R,4R,5S)-3,4-dihydroxy-5-[(4R,5S)-4-methyl-5-hydroxy-hex-2-enyl]-tetrahydro-pyran-2-yl}-3-methyl-4-hydroxy-but-2E-enoic acid butylamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 646.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.3±6.0 kJ/mol
Flash Point: 345.1±31.5 °C
Index of Refraction: 1.530
Molar Refractivity: 108.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 2.90
ACD/KOC (pH 5.5): 74.65
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 2.90
ACD/KOC (pH 7.4): 74.65
Polar Surface Area: 119 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 351.5±3.0 cm3

Click to predict properties on the Chemicalize site


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