ChemSpider 2D Image | (3aS,4S,7R,9S,10R,11R,13R,15S,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)-beta-D-xylo-hexopyra nosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-L-ribo-hexopyranoside | C51H81N5O13

(3aS,4S,7R,9S,10R,11R,13R,15S,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-hexopyra nosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-L-ribo-hexopyranoside

  • Molecular FormulaC51H81N5O13
  • Average mass972.214 Da
  • Monoisotopic mass971.583069 Da
  • ChemSpider ID4440667

  • defined stereocentres - 16 of 18 defined stereocentres

More details:

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

(3aS,4S,7R,9S,10R,11R,13R,15S,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-hexopyra nosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-L-ribo-hexopyranoside [ACD/IUPAC Name]
(3aS,4S,7R,9S,10R,11R,13R,15S,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-hexopyr anosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl-2,6-didesoxy-3-C-methyl-3-O-methyl-L-ribo-hexopyranosid [German] [ACD/IUPAC Name]
2,6-Didésoxy-3-C-méthyl-3-O-méthyl-L-ribo-hexopyranoside de (3aS,4S,7R,9S,10R,11R,13R,15S,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-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]-, (3aS,4S,7R,9S,10R,11R,13R,15S,15aR)- [ACD/Index Name]
2H-Oxacyclotetradecino[4,3-d]oxazole-2,6,14(1H,7H)-trione, 8-[(2,6-dideoxy-3-C-methyl-3-O-methyl-a-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)-b-D-xylo-hexopyranosyl]oxy]-, (3aS,4R,7R,8R,9S,10R,11R,13R,15R,15aR)-
RU69874

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

AIDS236226 [DBID]
AIDS-236226 [DBID]

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

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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