Cas no 58880-23-2 ((12S,13S)-9-Deoxy-12,13-epoxy-12,13-dihydro-9-oxoleucomycin V 3-acetate 4''-propanoate)

(12S,13S)-9-Deoxy-12,13-epoxy-12,13-dihydro-9-oxoleucomycin V 3-acetate 4''-propanoate structure
58880-23-2 structure
Product Name:(12S,13S)-9-Deoxy-12,13-epoxy-12,13-dihydro-9-oxoleucomycin V 3-acetate 4''-propanoate
CAS No:58880-23-2
MF:C40H63NO16
MW:813.925334215164
CID:1612930
PubChem ID:6446049
Update Time:2024-02-29

(12S,13S)-9-Deoxy-12,13-epoxy-12,13-dihydro-9-oxoleucomycin V 3-acetate 4''-propanoate Chemical and Physical Properties

Names and Identifiers

    • 6-{[6-{[(14E)-7-(acetyloxy)-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyltetrahydro-2H-pyran-3-yl]oxy}-4-hydroxy-2,4-dimethyltetrahydro-2H-pyran-3-yl propanoate (n
    • (12S,13S)-9-Deoxy-12,13-epoxy-12,13-dihydro-9-oxoleucomycin V 3-acetate 4''-propanoate
    • [6-[6-[[(14E)-7-acetyloxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethylo
    • 6-{[6-{[(14E)-7-(acetyloxy)-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyltetrahydro-2H-pyran-3-yl]oxy}-4-hyd
    • (12S,13S)-9-Deoxy-12,13-epoxy-12,13-dihydro-9-oxoleucomycin V=3-acetate 4''-propionate
    • Deltamycin A2
    • Leucomycin V, 9-deoxy-12,13-epoxy-12,13-dihydro-9-oxo-, 3-acetate 4B-propanoate, (12S,13S)-
    • 58880-23-2
    • BRN 1418157
    • Leucomycin V, 9-deoxy-12,13-epoxy-12,13-dihydro-9-oxo-, 3-acetate 4(sup B)-propanoate, (12S,13S)-
    • Inchi： 1S/C40H63NO16/c1-11-30(45)55-38-23(5)51-32(19-40(38,7)48)56-35-22(4)52-39(34(47)33(35)41(8)9)57-36-25(14-15-42)16-20(2)26(44)12-13-27-28(54-27)17-21(3)50-31(46)18-29(37(36)49-10)53-24(6)43/h12-13,15,20-23,25,27-29,32-39,47-48H,11,14,16-19H2,1-10H3/b13-12+
    • InChI Key： FXALCAYPJGPQOF-OUKQBFOZSA-N
    • SMILES： O(C1CC(C)(C(C(C)O1)OC(CC)=O)O)C1C(C)OC(C(C1N(C)C)O)OC1C(C(CC(=O)OC(C)CC2C(C=CC(C(C)CC1CC=O)=O)O2)OC(C)=O)OC |t:41|

Computed Properties

  • Exact Mass: 813.414685
  • Monoisotopic Mass: 813.414685
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 17
  • Heavy Atom Count: 57
  • Rotatable Bond Count: 13
  • Complexity: 1430
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 17
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 215
  • XLogP3: 1

Experimental Properties

  • Density: 1.26
  • Boiling Point: 882.1°C at 760 mmHg
  • Flash Point: 487.3°C
  • Refractive Index: 1.538

(12S,13S)-9-Deoxy-12,13-epoxy-12,13-dihydro-9-oxoleucomycin V 3-acetate 4''-propanoate Related Literature

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