ChemSpider 2D Image | {(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[3,6-Dideoxy-3-(dimethylamino)-beta-D-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-[2-(2-phenylethoxy)ethyl]oxacyclohexadeca-4,6-dien-3-y l}methyl 6-deoxy-2,3-di-O-methyl-beta-D-allopyranoside | C47H75NO14

{(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[3,6-Dideoxy-3-(dimethylamino)-β-D-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-[2-(2-phenylethoxy)ethyl]oxacyclohexadeca-4,6-dien-3-y l}methyl 6-deoxy-2,3-di-O-methyl-β-D-allopyranoside

  • Molecular FormulaC47H75NO14
  • Average mass878.097 Da
  • Monoisotopic mass877.518738 Da
  • ChemSpider ID23138737

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 17 of 17 defined stereocentres

More details:

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

{(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[3,6-Dideoxy-3-(dimethylamino)-β-D-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-[2-(2-phenylethoxy)ethyl]oxacyclohexadeca-4,6-dien-3-y l}methyl 6-deoxy-2,3-di-O-methyl-β-D-allopyranoside [ACD/IUPAC Name]
{(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[3,6-Didesoxy-3-(dimethylamino)-β-D-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-[2-(2-phenylethoxy)ethyl]oxacyclohexadeca-4,6-dien-3- yl}methyl-6-desoxy-2,3-di-O-methyl-β-D-allopyranosid [German] [ACD/IUPAC Name]
6-Désoxy-2,3-di-O-méthyl-β-D-allopyranoside de {(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[3,6-didésoxy-3-(diméthylamino)-β-D-glucopyranosyl]oxy}-2-éthyl-14-hydroxy-5,9,13-triméthyl-8,16-dioxo-11-[2- (2-phényléthoxy)éthyl]oxacyclohexadéca-4,6-dién-3-yl}méthyle [French] [ACD/IUPAC Name]
Oxacyclohexadeca-11,13-diene-2,10-dione, 15-[[(6-deoxy-2,3-di-O-methyl-β-D-allopyranosyl)oxy]methyl]-6-[[3,6-dideoxy-3-(dimethylamino)-β-D-glucopyranosyl]oxy]-16-ethyl-4-hydroxy-5,9,13-trimethyl -7-[2-(2-phenylethoxy)ethyl]-, (4R,5S,6S,7R,9R,11E,13E,15R,16R)- [ACD/Index Name]
6-(4-Dimethylamino-3,5-dihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-16-ethyl-4-hydroxy-15-(5-hydroxy-3,4-dimethoxy-6-methyl-tetrahydro-pyran-2-yloxymethyl)-5,9,13-trimethyl-7-(2-phenethyloxy-ethyl)-oxacyclohexadeca-11,13-diene-2,10-dione

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

Density: 1.2±0.1 g/cm3
Boiling Point: 943.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 143.8±3.0 kJ/mol
Flash Point: 524.3±34.3 °C
Index of Refraction: 1.554
Molar Refractivity: 233.9±0.4 cm3
#H bond acceptors: 15
#H bond donors: 4
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 22.85
ACD/KOC (pH 5.5): 94.10
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 886.50
ACD/KOC (pH 7.4): 3651.12
Polar Surface Area: 192 Å2
Polarizability: 92.7±0.5 10-24cm3
Surface Tension: 52.3±5.0 dyne/cm
Molar Volume: 729.9±5.0 cm3

Click to predict properties on the Chemicalize site


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