ChemSpider 2D Image | [(2R,3R,4E,6E,9R,11S,12S,13S,14E)-2-Ethyl-9,11,13-trimethyl-8,16-dioxo-12-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}oxacyclohexadeca-4,6,14-trien-3-yl]methyl 6-deoxy-2-O-methyl- beta-D-allopyranoside | C36H59NO11

[(2R,3R,4E,6E,9R,11S,12S,13S,14E)-2-Ethyl-9,11,13-trimethyl-8,16-dioxo-12-{[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy}oxacyclohexadeca-4,6,14-trien-3-yl]methyl 6-deoxy-2-O-methyl- β-D-allopyranoside

  • Molecular FormulaC36H59NO11
  • Average mass681.854 Da
  • Monoisotopic mass681.408813 Da
  • ChemSpider ID26333026

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 15 of 15 defined stereocentres

More details:

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

[(2R,3R,4E,6E,9R,11S,12S,13S,14E)-2-Ethyl-9,11,13-trimethyl-8,16-dioxo-12-{[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy}oxacyclohexadeca-4,6,14-trien-3-yl]methyl 6-deoxy-2-O-methyl- β-D-allopyranoside [ACD/IUPAC Name]
[(2R,3R,4E,6E,9R,11S,12S,13S,14E)-2-Ethyl-9,11,13-trimethyl-8,16-dioxo-12-{[3,4,6-tridesoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy}oxacyclohexadeca-4,6,14-trien-3-yl]methyl-6-desoxy-2-O-methy l-β-D-allopyranosid [German] [ACD/IUPAC Name]
6-Désoxy-2-O-méthyl-β-D-allopyranoside de [(2R,3R,4E,6E,9R,11S,12S,13S,14E)-2-éthyl-9,11,13-triméthyl-8,16-dioxo-12-{[3,4,6-tridésoxy-3-(diméthylamino)-β-D-xylo-hexopyranosyl]oxy}oxacyclohexadéc a-4,6,14-trién-3-yl]méthyle [French] [ACD/IUPAC Name]
Oxacyclohexadeca-3,11,13-triene-2,10-dione, 15-[[(6-deoxy-2-O-methyl-β-D-allopyranosyl)oxy]methyl]-16-ethyl-5,7,9-trimethyl-6-[[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy]-, (3E ,5S,6S,7S,9R,11E,13E,15R,16R)- [ACD/Index Name]
[(2R,3R,4E,6E,9R,11S,12S,13S,14E)-2-ethyl-9,11,13-trimethyl-8,16-dioxo-12-{[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy}oxacyclohexadeca-4,6,14-trien-3-yl]methyl 6-deoxy-2-O-methyl-
[(2R,3R,4E,6E,9R,11S,12S,13S,14E)-2-ethyl-9,11,13-trimethyl-8,16-dioxo-12-{[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy}oxacyclohexadeca-4,6,14-trien-3-yl]methyl 6-deoxy-2-O-methyl-β-D-allopyranoside
73684-70-5 [RN]
Mycinamicin III
ZM3
β-D-allopyranoside
  • Miscellaneous

    • Chemical Class:

      A mycinamicin composed of a 16-membered ring macrolactone core, an <element>N</element>,<element>N</element>-dimethylated deoxysugar desosamine and a 2-<element>O</element>-methylated 6-deoxysugar jav ose. ChEBI CHEBI:63207
      A mycinamicin composed of a 16-membered ring macrolactone core, an N,N-dimethylated deoxysugar desosamine and a 2-O-methylated 6-deoxysugar javose. ChEBI CHEBI:63207

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

Density: 1.2±0.1 g/cm3
Boiling Point: 809.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.5 mmHg at 25°C
Enthalpy of Vaporization: 134.0±6.0 kJ/mol
Flash Point: 443.4±34.3 °C
Index of Refraction: 1.542
Molar Refractivity: 181.2±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.85
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 39.33
ACD/KOC (pH 7.4): 297.94
Polar Surface Area: 153 Å2
Polarizability: 71.8±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 575.6±5.0 cm3

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