ChemSpider 2D Image | C-1027 chromophore-III | C43H44ClN3O13

C-1027 chromophore-III

  • Molecular FormulaC43H44ClN3O13
  • Average mass846.275 Da
  • Monoisotopic mass845.256287 Da
  • ChemSpider ID4451295

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3R,4R,14R,19S)-19-Amino-22-chlor-4-{[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-23-hydroxy-17-oxo-2,16-dioxapentacyclo[18.2.2.19,13.03,10.04,8]penta cosa-1(22),5,7,9(25),10,12,20,23-octaen-14-yl-7-methoxy-2-methylen-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-5-carboxylat [German] [ACD/IUPAC Name]
(3R,4R,14R,19S)-19-Amino-22-chloro-4-{[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-23-hydroxy-17-oxo-2,16-dioxapentacyclo[18.2.2.19,13.03,10.04,8]pent acosa-1(22),5,7,9(25),10,12,20,23-octaen-14-yl 7-methoxy-2-methylene-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate [ACD/IUPAC Name]
7-Méthoxy-2-méthylène-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate de (3R,4R,14R,19S)-19-amino-22-chloro-4-{[(2S,3R,4R,5S)-5-(diméthylamino)-3,4-dihydroxy-6,6-diméthyltétrahydro-2H-pyran-2-yl]ox ;y}-23-hydroxy-17-oxo-2,16-dioxapentacyclo[18.2.2.19,13.03,10.04,8]pentacosa-1(22),5,7,9(25),10,12,20,23-octaén-14-yle [French] [ACD/IUPAC Name]
C-1027 chromophore-III

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1043.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 159.9±3.0 kJ/mol
Flash Point: 584.8±34.3 °C
Index of Refraction: 1.699
Molar Refractivity: 213.8±0.4 cm3
#H bond acceptors: 16
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 58.89
ACD/KOC (pH 7.4): 379.96
Polar Surface Area: 218 Å2
Polarizability: 84.8±0.5 10-24cm3
Surface Tension: 80.5±5.0 dyne/cm
Molar Volume: 553.7±5.0 cm3

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