ChemSpider 2D Image | Dankastatin A | C24H35Cl2NO5

Dankastatin A

  • Molecular FormulaC24H35Cl2NO5
  • Average mass488.444 Da
  • Monoisotopic mass487.189240 Da
  • ChemSpider ID23314408
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(2E,4E,6R)-N-[(2S,3S,4aR,8S,8aS)-6,8-Dichlor-4a-hydroxy-2-methoxy-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-[(2S,3S,4aR,8S,8aS)-6,8-Dichloro-4a-hydroxy-2-methoxy-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-[(2S,3S,4aR,8S,8aS)-6,8-Dichloro-4a-hydroxy-2-méthoxy-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-[(2S,3S,4aR,8S,8aS)-6,8-dichloro-4a-hydroxy-2-methoxy-7-oxo-3,4,4a,7,8,8a-hexahydro-2H-chromen-3-yl]-4,6-dimethyldodeca-2,4-dienamide
2,4-Dodecadienamide, N-[(2S,3S,4aR,8S,8aS)-6,8-dichloro-3,4,4a,7,8,8a-hexahydro-4a-hydroxy-2-methoxy-7-oxo-2H-1-benzopyran-3-yl]-4,6-dimethyl-, (2E,4E,6R)- [ACD/Index Name]
Dankastatin A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 662.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 111.5±6.0 kJ/mol
Flash Point: 354.2±31.5 °C
Index of Refraction: 1.545
Molar Refractivity: 126.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.50
ACD/LogD (pH 5.5): 4.65
ACD/BCF (pH 5.5): 2001.93
ACD/KOC (pH 5.5): 8031.06
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 2001.33
ACD/KOC (pH 7.4): 8028.66
Polar Surface Area: 85 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 46.6±5.0 dyne/cm
Molar Volume: 401.2±5.0 cm3

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