ChemSpider 2D Image | 7-Amino-4-chloro-20-{[(2S,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyltetrahydro-2H-pyran-2-yl]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-hexae ne-14,21-diyn-12-yl 7-methoxy-2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate (non-preferred name) | C43H44ClN3O13

7-Amino-4-chloro-20-{[(2S,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-25-hydroxy-9-oxo-2,10-dioxatetracyclo[11.7.3.23,6.016,20]pentacosa-3,5,13(23),16,18,24-hexae ne-14,21-diyn-12-yl 7-methoxy-2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate (non-preferred name)

  • Molecular FormulaC43H44ClN3O13
  • Average mass846.275 Da
  • Monoisotopic mass845.256287 Da
  • ChemSpider ID78445059

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 9 defined stereocentres

More details:

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

7-Amino-4-chlor-20-{[(2S,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-25-hydroxy-9-oxo-2,10-dioxatetracyclo[11.7.3.23,6.016,20]pentacosa-3,5,13(23),16,18,24-hexaen
 -14,21-diin-12-yl-7-methoxy-2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-5-carboxylat (non-preferred name) [German] [ACD/IUPAC Name]
7-Amino-4-chloro-20-{[(2S,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-25-hydroxy-9-oxo-2,10-dioxatetracyclo[11.7.3.23,6.016,20]pentacosa-3,5,13(23),16,18,24-hexae
 ne-14,21-diyn-12-yl 7-methoxy-2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate (non-preferred name) [ACD/IUPAC Name]
7-Méthoxy-2-méthyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate de 7-amino-4-chloro-20-{[(2S,5S)-5-(diméthylamino)-3,4-dihydroxy-6,6-diméthyltétrahydro-2H-pyran-2-yl]oxy}-25-hydroxy-9-oxo-2,10-d ;ioxatétracyclo[11.7.3.23,6.016,20]pentacosa-3,5,13(23),16,18,24-hexaène-14,21-diyn-12-yle (non-preferred name) [French] [ACD/IUPAC Name]
C-1027 chromophore II

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1028.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 157.4±3.0 kJ/mol
Flash Point: 575.7±34.3 °C
Index of Refraction: 1.689
Molar Refractivity: 213.0±0.4 cm3
#H bond acceptors: 16
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 4
ACD/LogP: 7.07
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.19
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 533.03
ACD/KOC (pH 7.4): 1812.21
Polar Surface Area: 218 Å2
Polarizability: 84.5±0.5 10-24cm3
Surface Tension: 82.1±5.0 dyne/cm
Molar Volume: 558.0±5.0 cm3

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