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

[(2R,3R,4E,6E,11R,12S,13S)-12-{[3,6-dideoxy-3-(dimethylamino)-D-glucopyranosyl]oxy}-11-{2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxooxacyclohexadeca-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 ID23152221

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 16 of 19 defined stereocentres

More details:

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

[(2R,3R,4E,6E,11R,12S,13S)-12-{[3,6-Dideoxy-3-(dimethylamino)-D-glucopyranosyl]oxy}-11-{2-[(3R,5S)-3,5-dimethyl-1-piperidinyl]ethyl}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxooxacyclohexadeca-4,6- ;dien-3-yl]methyl 6-deoxy-2,3-di-O-methyl-β-D-allopyranoside [ACD/IUPAC Name]
[(2R,3R,4E,6E,11R,12S,13S)-12-{[3,6-dideoxy-3-(dimethylamino)-D-glucopyranosyl]oxy}-11-{2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxooxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-2,3-di-O-methyl-β-D-allopyranoside
[(2R,3R,4E,6E,11R,12S,13S)-12-{[3,6-Didesoxy-3-(dimethylamino)-D-glucopyranosyl]oxy}-11-{2-[(3R,5S)-3,5-dimethyl-1-piperidinyl]ethyl}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxooxacyclohexadeca-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,11R,12S,13S)-12-{[3,6-didésoxy-3-(diméthylamino)-D-glucopyranosyl]oxy}-11-{2-[(3R,5S)-3,5-diméthyl-1-pipéridinyl]éthyl}-2-éthyl-14-hydro xy-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)-D-glucopyranosyl]oxy]-7-[2-[(3R,5S)-3,5-dimethyl-1-piperidinyl ]ethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-, (5S,6S,7R,11E,13E,15R,16R)- [ACD/Index 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)-D-glucopyranosyl]oxy]-7-[2-[(3R,5S)-3,5-dimethyl-1-piperidinyl]ethyl]-16-ethyl-4-hydroxy-5,9,13-trimethyl-, (5S,6S,7R,11E,13E,15R,16R)-
(5S,6S,7R,11E,13E,15R,16R)-6-{[(3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-7-{2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl}-16-ethyl-4-hydroxy-15-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
Macrolide antibiotic analogue

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

Click to predict properties on the Chemicalize site


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