ChemSpider 2D Image | (1R,7S,12R,20R)-7-Amino-4-chloro-20-{[(2S,3R,4R,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-hexaene-14,21-diyn-12-yl 7-methoxy-2-methylene-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate (non-preferred name) | C43H42ClN3O13

(1R,7S,12R,20R)-7-Amino-4-chloro-20-{[(2S,3R,4R,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-hexaene-14,21-diyn-12-yl 7-methoxy-2-methylene-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate (non-preferred name)

  • Molecular FormulaC43H42ClN3O13
  • Average mass844.259 Da
  • Monoisotopic mass843.240601 Da
  • ChemSpider ID58139422

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R,7S,12R,20R)-7-Amino-4-chlor-20-{[(2S,3R,4R,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-methylen-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-5-carboxylat (non-preferred name) [German] [ACD/IUPAC Name]
(1R,7S,12R,20R)-7-Amino-4-chloro-20-{[(2S,3R,4R,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-hexaene-14,21-diyn-12-yl 7-methoxy-2-methylene-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate (non-preferred name) [ACD/IUPAC Name]
7-Méthoxy-2-méthylène-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate de (1R,7S,12R,20R)-7-amino-4-chloro-20-{[(2S,3R,4R,5S)-5-(diméthylamino)-3,4-dihydroxy-6,6-diméthyltétrahydro-2H-pyran-2-yl]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 (non-preferred name) [French] [ACD/IUPAC Name]
C-1027

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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