ChemSpider 2D Image | (7S,12R,13Z)-7-Amino-4-chloro-20-{[4,6-dideoxy-4-(dimethylamino)-5-methyl-beta-D-altropyranosyl]oxy}-25-hydroxy-9-oxo-2,10-dioxatetracyclo[11.7.3.2~3,6~.0~16,20~]pentacosa-3,5,13(23),16,18,24-hexaene- 14,21-diyn-12-yl 7-methoxy-2-methylene-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate | C43H42ClN3O13

(7S,12R,13Z)-7-Amino-4-chloro-20-{[4,6-dideoxy-4-(dimethylamino)-5-methyl-β-D-altropyranosyl]oxy}-25-hydroxy-9-oxo-2,10-dioxatetracyclo[11.7.3.23,6.016,20]pentacosa-3,5,13(23),16,18,24-hexaene- 14,21-diyn-12-yl 7-methoxy-2-methylene-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate

  • Molecular FormulaC43H42ClN3O13
  • Average mass844.259 Da
  • Monoisotopic mass843.240601 Da
  • ChemSpider ID28284903

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 8 defined stereocentres

More details:

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(7S,12R,13Z)-7-Amino-4-chlor-20-{[4,6-didesoxy-4-(dimethylamino)-5-methyl-β-D-altropyranosyl]oxy}-25-hydroxy-9-oxo-2,10-dioxatetracyclo[11.7.3.23,6.016,20]pentacosa-3,5,13(23),16,18,24-hexaen-1 4,21-diin-12-yl-7-methoxy-2-methylen-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-5-carboxylat [German] [ACD/IUPAC Name]
(7S,12R,13Z)-7-Amino-4-chloro-20-{[4,6-dideoxy-4-(dimethylamino)-5-methyl-β-D-altropyranosyl]oxy}-25-hydroxy-9-oxo-2,10-dioxatetracyclo[11.7.3.23,6.016,20]pentacosa-3,5,13(23),16,18,24-hexaene- 14,21-diyn-12-yl 7-methoxy-2-methylene-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate [ACD/IUPAC Name]
2H-1,4-Benzoxazine-5-carboxylic acid, 3,4-dihydro-7-methoxy-2-methylene-3-oxo-, (7S,12R,13Z)-7-amino-23-chloro-14,15-didehydro-18a-[[4,6-dideoxy-4-(dimethylamino)-5-C-methyl-β-D-altropyranosyl]oxy] -8,9,11,12,18a-pentahydro-4-hydroxy-9-oxo-3,6-etheno-1,13-[1]propyn[1]yl[3]ylidene-1H,7H-cyclopenta[k][1,9]dioxacycloheptadecin-12-yl ester [ACD/Index Name]
7-Méthoxy-2-méthylène-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate de (7S,12R,13Z)-7-amino-4-chloro-20-{[4,6-didésoxy-4-(diméthylamino)-5-méthyl-β-D-altropyranosyl]oxy}-25-hydroxy-9-oxo-2,10- dioxatétracyclo[11.7.3.23,6.016,20]pentacosa-3,5,13(23),16,18,24-hexaène-14,21-diyn-12-yle [French] [ACD/IUPAC Name]
C-1027 Chromophore

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1047.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 160.5±3.0 kJ/mol
Flash Point: 587.0±34.3 °C
Index of Refraction: 1.696
Molar Refractivity: 212.6±0.4 cm3
#H bond acceptors: 16
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 4
ACD/LogP: 7.46
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 1.31
ACD/KOC (pH 5.5): 4.05
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 743.33
ACD/KOC (pH 7.4): 2299.58
Polar Surface Area: 218 Å2
Polarizability: 84.3±0.5 10-24cm3
Surface Tension: 82.9±5.0 dyne/cm
Molar Volume: 552.5±5.0 cm3

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