ChemSpider 2D Image | (3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-4-Ethyl-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-11-({4-[4-(2-pyrazinyl)phenyl]-2-butyn-1-yl}oxy)tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-10-yl 3 ,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside | C44H60N4O10

(3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-4-Ethyl-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-11-({4-[4-(2-pyrazinyl)phenyl]-2-butyn-1-yl}oxy)tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-10-yl 3 ,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranoside

  • Molecular FormulaC44H60N4O10
  • Average mass804.968 Da
  • Monoisotopic mass804.430969 Da
  • ChemSpider ID9160848

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-4-Ethyl-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-11-({4-[4-(2-pyrazinyl)phenyl]-2-butin-1-yl}oxy)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]
(3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-4-Ethyl-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-11-({4-[4-(2-pyrazinyl)phenyl]-2-butyn-1-yl}oxy)tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-10-yl 3 ;,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranoside [ACD/IUPAC Name]
2H-Oxacyclotetradecino[4,3-d]oxazole-2,6,8,14(1H,7H,9H)-tetrone, 4-ethyloctahydro-3a,7,9,11,13,15-hexamethyl-11-[[4-[4-(2-pyrazinyl)phenyl]-2-butyn-1-yl]oxy]-10-[[3,4,6-trideoxy-3-(dimethylamino)-β -D-xylo-hexopyranosyl]oxy]-, (3aS,4R,7R,9R,10R,11R,13R,15R,15aR)- [ACD/Index Name]
3,4,6-Tridésoxy-3-(diméthylamino)-β-D-xylo-hexopyranoside de (3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-4-éthyl-3a,7,9,11,13,15-hexaméthyl-2,6,8,14-tétraoxo-11-({4-[4-(2-pyrazinyl)phényl]-2-butyn-1-yl}oxy )tétradécahydro-2H-oxacyclotétradécino[4,3-d][1,3]oxazol-10-yle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 963.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 147.0±3.0 kJ/mol
Flash Point: 536.4±34.3 °C
Index of Refraction: 1.577
Molar Refractivity: 214.4±0.4 cm3
#H bond acceptors: 14
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 8.93
ACD/KOC (pH 5.5): 33.82
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 455.18
ACD/KOC (pH 7.4): 1723.26
Polar Surface Area: 176 Å2
Polarizability: 85.0±0.5 10-24cm3
Surface Tension: 57.7±5.0 dyne/cm
Molar Volume: 646.7±5.0 cm3

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