Cas no 79404-98-1 ((-)-2'''-O,3'''-O-Didemethyltyrosine [antibiotic])

(-)-2'''-O,3'''-O-Didemethyltyrosine [antibiotic] structure
79404-98-1 structure
Product Name:(-)-2'''-O,3'''-O-Didemethyltyrosine [antibiotic]
CAS No:79404-98-1
MF:C44H73NO17
MW:888.046935796738
CID:1800120
Update Time:2024-03-01

(-)-2'''-O,3'''-O-Didemethyltyrosine [antibiotic] Chemical and Physical Properties

Names and Identifiers

    • (-)-2'''-O,3'''-O-Didemethyltyrosine [antibiotic]
    • 2'''-O-Demethyllactenocin
    • [(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyloxy]-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-beta-D-allopyranoside
    • Antibiotic YO 7625
    • DOMM
    • 2'''-O-Demethylmacrocin
    • Demethylmacrocin
    • Inchi： 1S/C44H73NO17/c1-11-31-28(20-56-42-38(53)37(52)35(50)24(5)58-42)16-21(2)12-13-29(47)22(3)17-27(14-15-46)39(23(4)30(48)18-32(49)60-31)62-43-36(51)34(45(9)10)40(25(6)59-43)61-33-19-44(8,55)41(54)26(7)57-33/h12-13,15-16,22-28,30-31,33-43,48,50-55H,11,14,17-20H2,1-10H3/b13-12+,21-16+/t22-,23+,24-,25-,26+,27+,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-/m1/s1
    • InChI Key： ALZAOGATQMXJKX-UQRCBBHQSA-N
    • SMILES： CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@](O)(C)C3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O |t:46,49,&1:2,7,9,11,13,15,17,19,21,23,25,29,33,35,40,49,52,54,56,58,60|

Computed Properties

  • Exact Mass: 887.488
  • Monoisotopic Mass: 887.488
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 7
  • Hydrogen Bond Acceptor Count: 18
  • Heavy Atom Count: 62
  • Rotatable Bond Count: 11
  • Complexity: 1530
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 21
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 2
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 261A^2
  • XLogP3: 0.607

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