Cas no 129046-73-7 (4,17-Dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione,2-[[(6-deoxy-2,3-di-O-methyl-b-D-allopyranosyl)oxy]methyl]-3-ethyl-2-hydroxy-8,12-dimethyl-9-[[3,4,6-trideoxy-3-(dimethylamino)-b-D-xylo-hexopyranosyl]oxy]-,(1R,2S,3R,6E,8S,10R,12R,14E,16S)- (9CI))

4,17-Dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione,2-[[(6-deoxy-2,3-di-O-methyl-b-D-allopyranosyl)oxy]methyl]-3-ethyl-2-hydroxy-8,12-dimethyl-9-[[3,4,6-trideoxy-3-(dimethylamino)-b-D-xylo-hexopyranosyl]oxy]-,(1R,2S,3R,6E,8S,10R,12R,14E,16S)- (9CI) structure
129046-73-7 structure
Product Name:4,17-Dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione,2-[[(6-deoxy-2,3-di-O-methyl-b-D-allopyranosyl)oxy]methyl]-3-ethyl-2-hydroxy-8,12-dimethyl-9-[[3,4,6-trideoxy-3-(dimethylamino)-b-D-xylo-hexopyranosyl]oxy]-,(1R,2S,3R,6E,8S,10R,12R,14E,16S)- (9CI)
CAS No:129046-73-7
MF:C36H59NO13
MW:713.85257267952
CID:219812
Update Time:2024-03-01

4,17-Dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione,2-[[(6-deoxy-2,3-di-O-methyl-b-D-allopyranosyl)oxy]methyl]-3-ethyl-2-hydroxy-8,12-dimethyl-9-[[3,4,6-trideoxy-3-(dimethylamino)-b-D-xylo-hexopyranosyl]oxy]-,(1R,2S,3R,6E,8S,10R,12R,14E,16S)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • 4,17-Dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione,2-[[(6-deoxy-2,3-di-O-methyl-b-D-allopyranosyl)oxy]methyl]-3-ethyl-2-hydroxy-8,12-dimethyl-9-[[3,4,6-trideoxy-3-(dimethylamino)-b-D-xylo-hexopyranosyl]oxy]-,(1R,2S,3R,6E,8S,10R,12R,14E,16S)- (9CI)
    • 4,17-Dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione,2-[[(6-deoxy-2,3-di-O-methyl-b-D-allopyranosyl)oxy]methyl]-3-ethyl-2
    • 4,17-Dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione,2-[[(6-deoxy-2,3-di-O-methyl-b-D-allopyranosyl)oxy]methyl]-3-ethyl-2-hydroxy-8,12-dimethyl-9-[[3,4,6-trideoxy-3-(dimethylamino)-b-D-xylo-hexopy
    • 4,17-Dioxabicyclo[14.1.0]heptadecane, mycinamicin Ideriv.
    • Mycinamicin XII
    • MycinamicinI, 6-demethyl-14-hydroxy-
    • Mycinamycin XII
    • 4,17-Dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione, 2-[[(6-deoxy-2,3-di-O-methyl-β-D-allopyranosyl)oxy]methyl]-3-ethyl-2-hydroxy-8,12-dimethyl-9-[[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy]-, (1R,2S,3R,6E,8S,10R,12R,14E,16S)- (9CI)
    • Inchi： 1S/C36H59NO13/c1-10-27-36(42,18-45-35-32(44-9)31(43-8)29(40)22(5)47-35)33-26(48-33)15-13-24(38)19(2)11-14-25(20(3)12-16-28(39)50-27)49-34-30(41)23(37(6)7)17-21(4)46-34/h12-13,15-16,19-23,25-27,29-35,40-42H,10-11,14,17-18H2,1-9H3
    • InChI Key： DZMZYLHYVLHECU-UHFFFAOYSA-N
    • SMILES： CCC1C(COC2C(OC)C(OC)C(O)C(C)O2)(O)C2C(O2)C=CC(=O)C(C)CCC(OC2C(O)C(N(C)C)CC(C)O2)C(C)C=CC(=O)O1

Computed Properties

  • Exact Mass: 272.08309
  • Monoisotopic Mass: 713.399
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 14
  • Heavy Atom Count: 50
  • Rotatable Bond Count: 9
  • Complexity: 1180
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 14
  • Undefined Atom Stereocenter Count : 2
  • Defined Bond Stereocenter Count: 2
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 175A^2
  • XLogP3: 0.45

Experimental Properties

  • Density: 1.24±0.1 g/cm3(Predicted)
  • Boiling Point: 841.0±65.0 °C(Predicted)
  • PSA: 52.54
  • pka: 11.99±0.70(Predicted)

4,17-Dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione,2-[[(6-deoxy-2,3-di-O-methyl-b-D-allopyranosyl)oxy]methyl]-3-ethyl-2-hydroxy-8,12-dimethyl-9-[[3,4,6-trideoxy-3-(dimethylamino)-b-D-xylo-hexopyranosyl]oxy]-,(1R,2S,3R,6E,8S,10R,12R,14E,16S)- (9CI) Related Literature

Related Categories

129046-73-7 (4,17-Dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione,2-[[(6-deoxy-2,3-di-O-methyl-b-D-allopyranosyl)oxy]methyl]-3-ethyl-2-hydroxy-8,12-dimethyl-9-[[3,4,6-trideoxy-3-(dimethylamino)-b-D-xylo-hexopyranosyl]oxy]-,(1R,2S,3R,6E,8S,10R,12R,14E,16S)- (9CI)) Related Products

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