ChemSpider 2D Image | Isochlortetracycline | C22H23ClN2O8

Isochlortetracycline

  • Molecular FormulaC22H23ClN2O8
  • Average mass478.880 Da
  • Monoisotopic mass478.114288 Da
  • ChemSpider ID21251504
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(4S,4aS,6S,8aS)-6-[(1S)-7-Chlor-4-hydroxy-1-methyl-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-4-(dimethylamino)-3,8a-dihydroxy-1,8-dioxo-1,4,4a,5,6,7,8,8a-octahydro-2-naphthalincarboxamid [German] [ACD/IUPAC Name]
(4S,4aS,6S,8aS)-6-[(1S)-7-Chloro-4-hydroxy-1-méthyl-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-4-(diméthylamino)-3,8a-dihydroxy-1,8-dioxo-1,4,4a,5,6,7,8,8a-octahydro-2-naphtalènecarboxamide [French] [ACD/IUPAC Name]
(4S,4aS,6S,8aS)-6-[(1S)-7-Chloro-4-hydroxy-1-methyl-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-4-(dimethylamino)-3,8a-dihydroxy-1,8-dioxo-1,4,4a,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)-1,4,4a,5,6,7,8,8a-octahydro-3,8a-dihydroxy-1,8-dioxo-, (4S,4aS,6S,8aS)- [ACD/Index Name]
514-53-4 [RN]
Isochlortetracycline
(4S,4aS,6S,8aS)-6-[(1S)-7-Chloro-1,3-dihydro-4-hydroxy-1-methyl-3-oxo-1-isobenzofuranyl]-4-(dimethylamino)-1,4,4a,5,6,7,8,8a-octahydro-3,8a-dihydroxy-1,8-dioxo-2-naphthalenecarboxamide
1797132-79-6 [RN]

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

CO2NHD53YP [DBID]
UNII:CO2NHD53YP [DBID]
UNII-CO2NHD53YP [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 814.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.2±3.0 kJ/mol
Flash Point: 446.5±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: 0.25
ACD/LogD (pH 5.5): -1.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.18
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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