ChemSpider 2D Image | (2Z,4S,4aS,5aS,6S)-7-Chloro-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-2-{hydroxy[(hydroxymethyl)amino]methylene}-6-methyl-4a,5a,6,12a-tetrahydro-1,3,12(2H,4H,5H)-tetracenetrione | C23H25ClN2O9

(2Z,4S,4aS,5aS,6S)-7-Chloro-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-2-{hydroxy[(hydroxymethyl)amino]methylene}-6-methyl-4a,5a,6,12a-tetrahydro-1,3,12(2H,4H,5H)-tetracenetrione

  • Molecular FormulaC23H25ClN2O9
  • Average mass508.906 Da
  • Monoisotopic mass508.124847 Da
  • ChemSpider ID58816506

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(2Z,4S,4aS,5aS,6S)-7-Chlor-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-2-{hydroxy[(hydroxymethyl)amino]methylen}-6-methyl-4a,5a,6,12a-tetrahydro-1,3,12(2H,4H,5H)-tetracentrion [German] [ACD/IUPAC Name]
(2Z,4S,4aS,5aS,6S)-7-Chloro-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-2-{hydroxy[(hydroxymethyl)amino]methylene}-6-methyl-4a,5a,6,12a-tetrahydro-1,3,12(2H,4H,5H)-tetracenetrione [ACD/IUPAC Name]
(2Z,4S,4aS,5aS,6S)-7-Chloro-4-(diméthylamino)-6,10,11,12a-tétrahydroxy-2-{hydroxy[(hydroxyméthyl)amino]méthylène}-6-méthyl-4a,5a,6,12a-tétrahydro-1,3,12(2H,4H,5H)-tétracènetrione [French] [ACD/IUPAC Name]
1,3,12(2H,4H,5H)-Naphthacenetrione, 7-chloro-4-(dimethylamino)-4a,5a,6,12a-tetrahydro-6,10,11,12a-tetrahydroxy-2-[hydroxy[(hydroxymethyl)amino]methylene]-6-methyl-, (2Z,4S,4aS,5aS,6S)- [ACD/Index Name]
(2Z,4S,4AS,5AS,6S,12AS)-7-CHLORO-4-(DIMETHYLAMINO)-6,10,11,12A-TETRAHYDROXY-2-{HYDROXY[(HYDROXYMETHYL)AMINO]METHYLIDENE}-6-METHYL-1,2,3,4,4A,5,5A,6,12,12A-DECAHYDROTETRACENE-1,3,12-TRIONE
1181-54-0 [RN]
Clomocycline [BAN] [INN] [Wiki]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 739.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.2±3.0 kJ/mol
Flash Point: 401.1±32.9 °C
Index of Refraction: 1.738
Molar Refractivity: 120.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 1.61
ACD/LogD (pH 5.5): -0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.26
ACD/LogD (pH 7.4): -2.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 188 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 102.2±5.0 dyne/cm
Molar Volume: 298.4±5.0 cm3

Click to predict properties on the Chemicalize site


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