ChemSpider 2D Image | bactobolin a | C15H22Cl2N2O5

bactobolin a

  • Molecular FormulaC15H22Cl2N2O5
  • Average mass381.252 Da
  • Monoisotopic mass380.090576 Da
  • ChemSpider ID35035304

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

bactobolin a
N-[(3S,4R,4aR,5S,6R)-3-(Dichlormethyl)-5,8-dihydroxy-3,6-dimethyl-1-oxo-3,4,4a,5,6,7-hexahydro-1H-isochromen-4-yl]-L-alaninamid [German] [ACD/IUPAC Name]
N-[(3S,4R,4aR,5S,6R)-3-(Dichloromethyl)-5,8-dihydroxy-3,6-dimethyl-1-oxo-3,4,4a,5,6,7-hexahydro-1H-isochromen-4-yl]-L-alaninamide [ACD/IUPAC Name]
N-[(3S,4R,4aR,5S,6R)-3-(Dichlorométhyl)-5,8-dihydroxy-3,6-diméthyl-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,5S,6R)-3-(dichloromethyl)-3,4,4a,5,6,7-hexahydro-5,8-dihydroxy-3,6-dimethyl-1-oxo-1H-2-benzopyran-4-yl]-, (2S)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 650.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.8±6.0 kJ/mol
Flash Point: 347.4±31.5 °C
Index of Refraction: 1.586
Molar Refractivity: 88.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -0.16
ACD/LogD (pH 5.5): -2.19
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: 122 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 60.1±5.0 dyne/cm
Molar Volume: 264.6±5.0 cm3

Click to predict properties on the Chemicalize site


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