ChemSpider 2D Image | [(2S,3R,4Z,6E,9R,11R,12S,13S,14R)-12-{[3,6-Dideoxy-3-(dimethylamino)-beta-D-glucopyranosyl]oxy}-11-{2-[(3R,5S)-3,5-dimethyl-1-piperidinyl]ethyl}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxooxacycloh exadeca-4,6-dien-3-yl]methyl 6-deoxy-2,3-di-O-methyl-beta-D-allopyranoside | C46H80N2O13

[(2S,3R,4Z,6E,9R,11R,12S,13S,14R)-12-{[3,6-Dideoxy-3-(dimethylamino)-β-D-glucopyranosyl]oxy}-11-{2-[(3R,5S)-3,5-dimethyl-1-piperidinyl]ethyl}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxooxacycloh exadeca-4,6-dien-3-yl]methyl 6-deoxy-2,3-di-O-methyl-β-D-allopyranoside

  • Molecular FormulaC46H80N2O13
  • Average mass869.133 Da
  • Monoisotopic mass868.566040 Da
  • ChemSpider ID21111737

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 19 of 19 defined stereocentres

More details:

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

[(2S,3R,4Z,6E,9R,11R,12S,13S,14R)-12-{[3,6-Dideoxy-3-(dimethylamino)-β-D-glucopyranosyl]oxy}-11-{2-[(3R,5S)-3,5-dimethyl-1-piperidinyl]ethyl}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxooxacycloh exadeca-4,6-dien-3-yl]methyl 6-deoxy-2,3-di-O-methyl-β-D-allopyranoside [ACD/IUPAC Name]
[(2S,3R,4Z,6E,9R,11R,12S,13S,14R)-12-{[3,6-Didesoxy-3-(dimethylamino)-β-D-glucopyranosyl]oxy}-11-{2-[(3R,5S)-3,5-dimethyl-1-piperidinyl]ethyl}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxooxacyclo hexadeca-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,4Z,6E,9R,11R,12S,13S,14R)-12-{[3,6-didésoxy-3-(diméthylamino)-β-D-glucopyranosyl]oxy}-11-{2-[(3R,5S)-3,5-diméthyl-1-pipéridinyl]éthyl}-2-ét hyl-14-hydroxy-5,9,13-triméthyl-8,16-dioxooxacyclohexadéca-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]-7-[2-[(3R,5S)-3,5-dimethyl-1-piperi dinyl]ethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-, (4R,5S,6S,7R,9R,11E,13Z,15R,16S)- [ACD/Index Name]
Pharmakon1600-01505112

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

Density: 1.2±0.1 g/cm3
Boiling Point: 926.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 152.9±6.0 kJ/mol
Flash Point: 514.2±34.3 °C
Index of Refraction: 1.545
Molar Refractivity: 232.4±0.4 cm3
#H bond acceptors: 15
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 4.95
ACD/LogD (pH 5.5): -0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 2.19
ACD/KOC (pH 7.4): 12.42
Polar Surface Area: 186 Å2
Polarizability: 92.1±0.5 10-24cm3
Surface Tension: 50.8±5.0 dyne/cm
Molar Volume: 734.8±5.0 cm3

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