ChemSpider 2D Image | [(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[2,4-Di-O-acetyl-3,6-dideoxy-3-(dimethylamino)-beta-L-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien- 3-yl]methyl 4-O-acetyl-6-deoxy-2,3-di-O-methyl-beta-D-allopyranoside | C45H71NO17

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

  • Molecular FormulaC45H71NO17
  • Average mass898.042 Da
  • Monoisotopic mass897.472229 Da
  • ChemSpider ID9609356

  • 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-{[2,4-Di-O-acetyl-3,6-dideoxy-3-(dimethylamino)-β-L-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien- 3-yl]methyl 4-O-acetyl-6-deoxy-2,3-di-O-methyl-β-D-allopyranoside [ACD/IUPAC Name]
[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[2,4-Di-O-acetyl-3,6-didesoxy-3-(dimethylamino)-β-L-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien -3-yl]methyl-4-O-acetyl-6-desoxy-2,3-di-O-methyl-β-D-allopyranosid [German] [ACD/IUPAC Name]
4-O-Acétyl-6-désoxy-2,3-di-O-méthyl-β-D-allopyranoside de [(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[2,4-di-O-acétyl-3,6-didésoxy-3-(diméthylamino)-β-L-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-[[(4-O-acetyl-6-deoxy-2,3-di-O-methyl-β-D-allopyranosyl)oxy]methyl]-6-[[2,4-di-O-acetyl-3,6-dideoxy-3-(dimethylamino)-β-L-glucopyranosyl]oxy]-16-e thyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-, (4R,5S,6S,7R,9R,11E,13E,15R,16R)- [ACD/Index 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: 896.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 147.9±6.0 kJ/mol
Flash Point: 495.7±34.3 °C
Index of Refraction: 1.524
Molar Refractivity: 227.3±0.4 cm3
#H bond acceptors: 18
#H bond donors: 1
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 12.66
ACD/KOC (pH 5.5): 80.92
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 281.03
ACD/KOC (pH 7.4): 1796.44
Polar Surface Area: 218 Å2
Polarizability: 90.1±0.5 10-24cm3
Surface Tension: 48.6±5.0 dyne/cm
Molar Volume: 743.2±5.0 cm3

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