ChemSpider 2D Image | 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[18.2.2.1~9,13~.0~3,10~.0~4,8~]pentacosa-1(22),5,7, 9(25),10,12,20,23-octaen-14-yl 7-methoxy-2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate | C43H46ClN3O13

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]pentacosa-1(22),5,7, 9(25),10,12,20,23-octaen-14-yl 7-methoxy-2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate

  • Molecular FormulaC43H46ClN3O13
  • Average mass848.291 Da
  • Monoisotopic mass847.271912 Da
  • ChemSpider ID8435461

  • defined stereocentres - 4 of 9 defined stereocentres

More details:

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

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]pentacosa-1(22),5,7,9 (25),10,12,20,23-octaen-14-yl-7-methoxy-2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-5-carboxylat [German] [ACD/IUPAC Name]
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]pentacosa-1(22),5,7, 9(25),10,12,20,23-octaen-14-yl 7-methoxy-2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate [ACD/IUPAC Name]
7-Méthoxy-2-méthyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate de 19-amino-22-chloro-4-{[(2S,3R,4R,5S)-5-(diméthylamino)-3,4-dihydroxy-6,6-diméthyltétrahydro-2H-pyran-2-yl]oxy}-23-hydroxy-17-ox ;o-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]
Antibiotic NeoC-1027 chromophore I

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1024.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 156.8±3.0 kJ/mol
Flash Point: 573.5±34.3 °C
Index of Refraction: 1.692
Molar Refractivity: 214.2±0.4 cm3
#H bond acceptors: 16
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 57.16
ACD/KOC (pH 7.4): 371.86
Polar Surface Area: 218 Å2
Polarizability: 84.9±0.5 10-24cm3
Surface Tension: 79.8±5.0 dyne/cm
Molar Volume: 559.2±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement