ChemSpider 2D Image | [(2R,3R,4E,6E,9R,11R,12S,13R,15Z)-12-{[3,6-Dideoxy-3-(dimethylamino)-beta-D-glucopyranosyl]oxy}-2-ethyl-16-hydroxy-5,9,13-trimethyl-8,14-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6,15-trien-3-yl]methyl 
acetate | C33H51NO11

[(2R,3R,4E,6E,9R,11R,12S,13R,15Z)-12-{[3,6-Dideoxy-3-(dimethylamino)-β-D-glucopyranosyl]oxy}-2-ethyl-16-hydroxy-5,9,13-trimethyl-8,14-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6,15-trien-3-yl]methyl acetate

  • Molecular FormulaC33H51NO11
  • Average mass637.758 Da
  • Monoisotopic mass637.346191 Da
  • ChemSpider ID9909596
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres


More details:






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

[(2R,3R,4E,6E,9R,11R,12S,13R,15Z)-12-{[3,6-Dideoxy-3-(dimethylamino)-β-D-glucopyranosyl]oxy}-2-ethyl-16-hydroxy-5,9,13-trimethyl-8,14-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6,15-trien-3-yl]methyl acetate [ACD/IUPAC Name]
[(2R,3R,4E,6E,9R,11R,12S,13R,15Z)-12-{[3,6-Didesoxy-3-(dimethylamino)-β-D-glucopyranosyl]oxy}-2-ethyl-16-hydroxy-5,9,13-trimethyl-8,14-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6,15-trien-3-yl]methyl -acetat [German] [ACD/IUPAC Name]
Acétate de [(2R,3R,4E,6E,9R,11R,12S,13R,15Z)-12-{[3,6-didésoxy-3-(diméthylamino)-β-D-glucopyranosyl]oxy}-2-éthyl-16-hydroxy-5,9,13-triméthyl-8,14-dioxo-11-(2-oxoéthyl)oxacyclohexadéca-4,6,15-trién- 3-yl]méthyle [French] [ACD/IUPAC Name]
Oxacyclohexadeca-2,11,13-triene-7-acetaldehyde, 15-[(acetyloxy)methyl]-6-[[3,6-dideoxy-3-(dimethylamino)-β-D-glucopyranosyl]oxy]-16-ethyl-2-hydroxy-5,9,13-trimethyl-4,10-dioxo-, (2Z,5R,6S,7R,9R,11E ,13E,15R,16R)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 770.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 127.9±6.0 kJ/mol
Flash Point: 420.0±32.9 °C
Index of Refraction: 1.544
Molar Refractivity: 165.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 2.92
ACD/LogD (pH 5.5): -0.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 169 Å2
Polarizability: 65.8±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 525.4±5.0 cm3

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