ChemSpider 2D Image | [(2S,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[3,6-Dideoxy-4-O-(2,6-dideoxy-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoeth yl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-2,3-di-O-methyl-beta-D-allopyranoside | C45H75NO17

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

  • Molecular FormulaC45H75NO17
  • Average mass902.073 Da
  • Monoisotopic mass901.503479 Da
  • ChemSpider ID98612458

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 21 of 21 defined stereocentres

More details:

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

[(2S,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[3,6-Dideoxy-4-O-(2,6-dideoxy-α-L-ribo-hexopyranosyl)-3-(dimethylamino)-β-D-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoeth yl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-2,3-di-O-methyl-β-D-allopyranoside [ACD/IUPAC Name]
[(2S,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[3,6-Didesoxy-4-O-(2,6-didesoxy-α-L-ribo-hexopyranosyl)-3-(dimethylamino)-β-D-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoe thyl)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 [(2S,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[3,6-didésoxy-4-O-(2,6-didésoxy-α-L-ribo-hexopyranosyl)-3-(diméthylamino)-β-D-glucopyranosyl]oxy}-2-éthyl -14-hydroxy-5,9,13-triméthyl-8,16-dioxo-11-(2-oxoéthyl)oxacyclohexadéca-4,6-dién-3-yl]méthyle [French] [ACD/IUPAC Name]
Oxacyclohexadeca-11,13-diene-7-acetaldehyde, 15-[[(6-deoxy-2,3-di-O-methyl-β-D-allopyranosyl)oxy]methyl]-6-[[3,6-dideoxy-4-O-(2,6-dideoxy-α-L-ribo-hexopyranosyl)-3-(dimethylamino)-β-D-glucop yranosyl]oxy]-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-, (4R,5S,6S,7R,9R,11E,13E,15R,16S)- [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: 981.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 162.2±6.0 kJ/mol
Flash Point: 547.6±34.3 °C
Index of Refraction: 1.550
Molar Refractivity: 229.2±0.4 cm3
#H bond acceptors: 18
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 2.51
ACD/LogD (pH 5.5): -0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.25
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 3.79
ACD/KOC (pH 7.4): 76.54
Polar Surface Area: 239 Å2
Polarizability: 90.9±0.5 10-24cm3
Surface Tension: 54.8±5.0 dyne/cm
Molar Volume: 719.5±5.0 cm3

Click to predict properties on the Chemicalize site


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