ChemSpider 2D Image | 2-[5-(3-{[(3aS,4S,7R,9R,10R,11S,13R,15S,15aR)-4-Ethyl-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetrade cino[4,3-d][1,3]oxazol-11-yl]oxy}-1-propyn-1-yl)-1,2-oxazol-3-yl]-3-(methylsulfanyl)isonicotinonitrile | C43H57N5O11S

2-[5-(3-{[(3aS,4S,7R,9R,10R,11S,13R,15S,15aR)-4-Ethyl-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetrade cino[4,3-d][1,3]oxazol-11-yl]oxy}-1-propyn-1-yl)-1,2-oxazol-3-yl]-3-(methylsulfanyl)isonicotinonitrile

  • Molecular FormulaC43H57N5O11S
  • Average mass852.005 Da
  • Monoisotopic mass851.377502 Da
  • ChemSpider ID8345314

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

2-[5-(3-{[(3aS,4S,7R,9R,10R,11S,13R,15S,15aR)-4-Ethyl-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetrade cino[4,3-d][1,3]oxazol-11-yl]oxy}-1-propyn-1-yl)-1,2-oxazol-3-yl]-3-(methylsulfanyl)isonicotinonitrile [ACD/IUPAC Name]
2-[5-(3-{[(3aS,4S,7R,9R,10R,11S,13R,15S,15aR)-4-Ethyl-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-10-{[3,4,6-tridesoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetrad ecino[4,3-d][1,3]oxazol-11-yl]oxy}-1-propin-1-yl)-1,2-oxazol-3-yl]-3-(methylsulfanyl)isonicotinonitril [German] [ACD/IUPAC Name]
2-[5-(3-{[(3aS,4S,7R,9R,10R,11S,13R,15S,15aR)-4-Éthyl-3a,7,9,11,13,15-hexaméthyl-2,6,8,14-tétraoxo-10-{[3,4,6-tridésoxy-3-(diméthylamino)-β-D-xylo-hexopyranosyl]oxy}tétradécahydro-2H-oxacyclotétrad écino[4,3-d][1,3]oxazol-11-yl]oxy}-1-propyn-1-yl)-1,2-oxazol-3-yl]-3-(méthylsulfanyl)isonicotinonitrile [French] [ACD/IUPAC Name]
4-Pyridinecarbonitrile, 2-[5-[3-[[(3aS,4S,7R,9R,10R,11S,13R,15S,15aR)-4-ethyltetradecahydro-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-10-[[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl ]oxy]-2H-oxacyclotetradecino[4,3-d]oxazol-11-yl]oxy]-1-propyn-1-yl]-3-isoxazolyl]-3-(methylthio)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1000.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 152.9±3.0 kJ/mol
Flash Point: 559.0±34.3 °C
Index of Refraction: 1.589
Molar Refractivity: 219.4±0.4 cm3
#H bond acceptors: 16
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 16.50
ACD/KOC (pH 5.5): 52.46
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 840.43
ACD/KOC (pH 7.4): 2672.85
Polar Surface Area: 238 Å2
Polarizability: 87.0±0.5 10-24cm3
Surface Tension: 63.0±5.0 dyne/cm
Molar Volume: 651.4±5.0 cm3

Click to predict properties on the Chemicalize site


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