ChemSpider 2D Image | (4S,4aS,6S,8aR)-6-[(1S)-7-Chloro-4-hydroxy-1-methyl-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-4-(dimethylamino)-1,8a-dihydroxy-3,8-dioxo-3,4,4a,5,6,7,8,8a-octahydro-2-naphthalenecarboxamide | C22H23ClN2O8

(4S,4aS,6S,8aR)-6-[(1S)-7-Chloro-4-hydroxy-1-methyl-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-4-(dimethylamino)-1,8a-dihydroxy-3,8-dioxo-3,4,4a,5,6,7,8,8a-octahydro-2-naphthalenecarboxamide

  • Molecular FormulaC22H23ClN2O8
  • Average mass478.880 Da
  • Monoisotopic mass478.114288 Da
  • ChemSpider ID49697277
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(4S,4aS,6S,8aR)-6-[(1S)-7-Chlor-4-hydroxy-1-methyl-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-4-(dimethylamino)-1,8a-dihydroxy-3,8-dioxo-3,4,4a,5,6,7,8,8a-octahydro-2-naphthalincarboxamid [German] [ACD/IUPAC Name]
(4S,4aS,6S,8aR)-6-[(1S)-7-Chloro-4-hydroxy-1-méthyl-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-4-(diméthylamino)-1,8a-dihydroxy-3,8-dioxo-3,4,4a,5,6,7,8,8a-octahydro-2-naphtalènecarboxamide [French] [ACD/IUPAC Name]
(4S,4aS,6S,8aR)-6-[(1S)-7-Chloro-4-hydroxy-1-methyl-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-4-(dimethylamino)-1,8a-dihydroxy-3,8-dioxo-3,4,4a,5,6,7,8,8a-octahydro-2-naphthalenecarboxamide [ACD/IUPAC Name]
2-Naphthalenecarboxamide, 6-[(1S)-7-chloro-1,3-dihydro-4-hydroxy-1-methyl-3-oxo-1-isobenzofuranyl]-4-(dimethylamino)-3,4,4a,5,6,7,8,8a-octahydro-1,8a-dihydroxy-3,8-dioxo-, (4S,4aS,6S,8aR)- [ACD/Index Name]
514-53-4 [RN]
Isochlortetracycline

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

Density: 1.6±0.1 g/cm3
Boiling Point: 819.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.8±3.0 kJ/mol
Flash Point: 449.3±34.3 °C
Index of Refraction: 1.690
Molar Refractivity: 113.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 0.80
ACD/LogD (pH 5.5): -0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.19
ACD/LogD (pH 7.4): -1.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 167 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 86.8±5.0 dyne/cm
Molar Volume: 296.3±5.0 cm3

Click to predict properties on the Chemicalize site






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