ChemSpider 2D Image | Dankastatin B | C23H33Cl2NO4

Dankastatin B

  • Molecular FormulaC23H33Cl2NO4
  • Average mass458.418 Da
  • Monoisotopic mass457.178650 Da
  • ChemSpider ID23314380

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2E,4E,6R)-N-[(3S,4aS,8R,8aR)-6,8-Dichlor-4a-hydroxy-7-oxo-3,4,4a,7,8,8a-hexahydro-2H-chromen-3-yl]-4,6-dimethyl-2,4-dodecadienamid [German] [ACD/IUPAC Name]
(2E,4E,6R)-N-[(3S,4aS,8R,8aR)-6,8-Dichloro-4a-hydroxy-7-oxo-3,4,4a,7,8,8a-hexahydro-2H-chromen-3-yl]-4,6-dimethyl-2,4-dodecadienamide [ACD/IUPAC Name]
(2E,4E,6R)-N-[(3S,4aS,8R,8aR)-6,8-Dichloro-4a-hydroxy-7-oxo-3,4,4a,7,8,8a-hexahydro-2H-chromén-3-yl]-4,6-diméthyl-2,4-dodécadiénamide [French] [ACD/IUPAC Name]
(2E,4E,6R)-N-[(3S,4aS,8R,8aR)-6,8-dichloro-4a-hydroxy-7-oxo-3,4,4a,7,8,8a-hexahydro-2H-chromen-3-yl]-4,6-dimethyldodeca-2,4-dienamide
2,4-Dodecadienamide, N-[(3S,4aS,8R,8aR)-6,8-dichloro-3,4,4a,7,8,8a-hexahydro-4a-hydroxy-7-oxo-2H-1-benzopyran-3-yl]-4,6-dimethyl-, (2E,4E,6R)- [ACD/Index Name]
Dankastatin B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 646.8±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: 345.0±31.5 °C
Index of Refraction: 1.550
Molar Refractivity: 120.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 4.54
ACD/BCF (pH 5.5): 1662.97
ACD/KOC (pH 5.5): 7032.44
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 1662.76
ACD/KOC (pH 7.4): 7031.57
Polar Surface Area: 76 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 46.8±5.0 dyne/cm
Molar Volume: 378.4±5.0 cm3

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