ChemSpider 2D Image | N-[(3S,4R,4aR,5R,6R)-3-(Dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydro-1H-isochromen-4-yl]-L-alaninamide | C14H20Cl2N2O6

N-[(3S,4R,4aR,5R,6R)-3-(Dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydro-1H-isochromen-4-yl]-L-alaninamide

  • Molecular FormulaC14H20Cl2N2O6
  • Average mass383.224 Da
  • Monoisotopic mass382.069855 Da
  • ChemSpider ID21244596

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S)-2-Amino-N-[(3S,4R,4aR,5R,6R)-3-(dichloromethyl)-3,4,4a,5,6,7-hexahydro-5,6,8-trihydroxy-3-methyl-1-oxo-1H-2-benzopyran-4-yl]propanamide
72615-20-4 [RN]
N-[(3S,4R,4aR,5R,6R)-3-(Dichlormethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydro-1H-isochromen-4-yl]-L-alaninamid [German] [ACD/IUPAC Name]
N-[(3S,4R,4aR,5R,6R)-3-(Dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydro-1H-isochromen-4-yl]-L-alaninamide [ACD/IUPAC Name]
N-[(3S,4R,4aR,5R,6R)-3-(Dichlorométhyl)-5,6,8-trihydroxy-3-méthyl-1-oxo-3,4,4a,5,6,7-hexahydro-1H-isochromén-4-yl]-L-alaninamide [French] [ACD/IUPAC Name]
Propanamide, 2-amino-N-[(3S,4R,4aR,5R,6R)-3-(dichloromethyl)-3,4,4a,5,6,7-hexahydro-5,6,8-trihydroxy-3-methyl-1-oxo-1H-2-benzopyran-4-yl]-, (2S)- [ACD/Index Name]
(2S)-N-[(3S,4R,4aR,5R,6R)-3-(dichloromethyl)-1,5,6-trihydroxy-3-methyl-8-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide
(2S)-N-[(3S,4R,4aR,5R,6R)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide
bactobolin
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL489472/
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 683.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.6±6.0 kJ/mol
Flash Point: 366.8±31.5 °C
Index of Refraction: 1.614
Molar Refractivity: 85.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -0.90
ACD/LogD (pH 5.5): -3.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 142 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 71.1±5.0 dyne/cm
Molar Volume: 245.7±5.0 cm3

Click to predict properties on the Chemicalize site


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