ChemSpider 2D Image | (3as,4R,7R,8S,9S,10R,11R,13R,15R,15ar)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-1-[4-(4-pyridin-3-yl-1H-imidazol-1-yl)butyl]-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[ | C51H81N5O13

(3as,4R,7R,8S,9S,10R,11R,13R,15R,15ar)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-1-[4-(4-pyridin-3-yl-1H-imidazol-1-yl)butyl]-10-{[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[

  • Molecular FormulaC51H81N5O13
  • Average mass972.214 Da
  • Monoisotopic mass971.583069 Da
  • ChemSpider ID25057986
  • defined stereocentres - 18 of 18 defined stereocentres


More details:






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

(3as,4R,7R,8S,9S,10R,11R,13R,15R,15ar)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-1-[4-(4-pyridin-3-yl-1H-imidazol-1-yl)butyl]-10-{[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[
(3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-4-Ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-1-{4-[4-(3-pyridinyl)-1H-imidazol-1-yl]butyl}-10-{[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexop yranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-α-L-ribo-hexopyranoside [ACD/IUPAC Name]
(3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-4-Ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-1-{4-[4-(3-pyridinyl)-1H-imidazol-1-yl]butyl}-10-{[3,4,6-tridesoxy-3-(dimethylamino)-β-D-xylo-hexo pyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl-2,6-didesoxy-3-C-methyl-3-O-methyl-α-L-ribo-hexopyranosid [German] [ACD/IUPAC Name]
(3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-8-[(2,6-Dideoxy-3-C-methyl-3-O-methyl-α-L-ribo-hexopyranosyl)oxy]-4-ethyldecahydro-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-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy]-2H-oxacyclotetradecino[4,3-d]oxazole-2,6,14(1H,7H)-trione
195833-51-3 [RN]
2,6-Didésoxy-3-C-méthyl-3-O-méthyl-α-L-ribo-hexopyranoside de (3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-4-éthyl-11-méthoxy-3a,7,9,11,13,15-hexaméthyl-2,6,14-trioxo-1-{4-[4-(3-pyridinyl)-1H-imidazol-1 -yl]butyl}-10-{[3,4,6-tridésoxy-3-(diméthylamino)-β-D-xylo-hexopyranosyl]oxy}tétradécahydro-2H-oxacyclotétradécino[4,3-d][1,3]oxazol-8-yle [French] [ACD/IUPAC Name]
2H-Oxacyclotetradecino[4,3-d]oxazole-2,6,14(1H,7H)-trione, 8-[(2,6-dideoxy-3-C-methyl-3-O-methyl-α-L-ribo-hexopyranosyl)oxy]-4-ethyldecahydro-11-methoxy-3a,7,9,11,13,15-hexamethyl-1-[4-[4-(3-pyrid inyl)-1H-imidazol-1-yl]butyl]-10-[[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy]-, (3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)- [ACD/Index Name]
RU6

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 1039.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 159.2±3.0 kJ/mol
Flash Point: 582.2±34.3 °C
Index of Refraction: 1.582
Molar Refractivity: 254.7±0.5 cm3
#H bond acceptors: 18
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 5.81
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 25.15
ACD/KOC (pH 5.5): 68.34
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 1414.42
ACD/KOC (pH 7.4): 3843.05
Polar Surface Area: 203 Å2
Polarizability: 101.0±0.5 10-24cm3
Surface Tension: 43.3±7.0 dyne/cm
Molar Volume: 763.2±7.0 cm3

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