ChemSpider 2D Image | (3aR,4S,7R,9R,10R,11R,13R,15R,15aR)-4-Ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-1-{4-[4-(3-pyridinyl)-1H-imidazol-1-yl]butyl}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol -10-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside | C43H65N5O10

(3aR,4S,7R,9R,10R,11R,13R,15R,15aR)-4-Ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-1-{4-[4-(3-pyridinyl)-1H-imidazol-1-yl]butyl}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol -10-yl 3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranoside

  • Molecular FormulaC43H65N5O10
  • Average mass812.004 Da
  • Monoisotopic mass811.473145 Da
  • ChemSpider ID26329513

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(3aR,4S,7R,9R,10R,11R,13R,15R,15aR)-4-Ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-1-{4-[4-(3-pyridinyl)-1H-imidazol-1-yl]butyl}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol ;-10-yl 3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranoside [ACD/IUPAC Name]
(3aR,4S,7R,9R,10R,11R,13R,15R,15aR)-4-Ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-1-{4-[4-(3-pyridinyl)-1H-imidazol-1-yl]butyl}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol ;-10-yl-3,4,6-tridesoxy-3-(dimethylamino)-β-D-xylo-hexopyranosid [German] [ACD/IUPAC Name]
2H-Oxacyclotetradecino[4,3-d]oxazole-2,6,8,14(1H,7H,9H)-tetrone, 4-ethyloctahydro-11-methoxy-3a,7,9,11,13,15-hexamethyl-1-[4-[4-(3-pyridinyl)-1H-imidazol-1-yl]butyl]-10-[[3,4,6-trideoxy-3-(dimethylami ;no)-β-D-xylo-hexopyranosyl]oxy]-, (3aR,4S,7R,9R,10R,11R,13R,15R,15aR)- [ACD/Index Name]
3,4,6-Tridésoxy-3-(diméthylamino)-β-D-xylo-hexopyranoside de (3aR,4S,7R,9R,10R,11R,13R,15R,15aR)-4-éthyl-11-méthoxy-3a,7,9,11,13,15-hexaméthyl-2,6,8,14-tétraoxo-1-{4-[4-(3-pyridinyl)-1H-imidazol-1- yl]butyl}tétradécahydro-2H-oxacyclotétradécino[4,3-d][1,3]oxazol-10-yle [French] [ACD/IUPAC Name]
(3aR,4S,7R,9R,10R,11R,13R,15R,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-1-{4-[4-(pyridin-3-yl)-1H-imidazol-1-yl]butyl}-t
(3aR,4S,7R,9R,10R,11R,13R,15R,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-1-{4-[4-(pyridin-3-yl)-1H-imidazol-1-yl]butyl}-tetradecahydro-1H-oxacyclotetradeca[4,3-d][1,3]oxazole-2,6,8,14-tetrone
(3aR,4S,7R,9R,10R,11R,13R,15R,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-1-{4-[4-(pyridin-3-yl)imidazol-1-yl]butyl}-octahydrooxacyclotetradeca[4,3-d][1,3]oxazole-2,6,8,14-tetro
191114-48-4 [RN]
etradecahydro-1H-oxacyclotetradeca[4,3-d][1,3]oxazole-2,6,8,14-tetrone
KETEK [Trade name]

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

  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Amine; Ether; Ester; Drug; Anti-Bacterial Agent; Metabolite; Ketolide; Synthetic Compound Toxin, Toxin-Target Database T3D3536

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

Density: 1.3±0.1 g/cm3
Boiling Point: 966.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 147.4±3.0 kJ/mol
Flash Point: 538.2±34.3 °C
Index of Refraction: 1.589
Molar Refractivity: 216.2±0.5 cm3
#H bond acceptors: 15
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 3.92
ACD/KOC (pH 5.5): 18.21
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 220.46
ACD/KOC (pH 7.4): 1025.26
Polar Surface Area: 172 Å2
Polarizability: 85.7±0.5 10-24cm3
Surface Tension: 44.1±7.0 dyne/cm
Molar Volume: 641.8±7.0 cm3

Click to predict properties on the Chemicalize site


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