Cas no 66170-37-4 (heneicomycin)

heneicomycin structure
heneicomycin structure
Product Name:heneicomycin
CAS No:66170-37-4
MF:C44H62N2O11
MW:794.96988g/mol
CID:963417
PubChem ID:135612719
Update Time:2024-03-01

heneicomycin Chemical and Physical Properties

Names and Identifiers

    • heneicomycin
    • LogP
    • Antibiotic A 21A
    • 30-Deoxy-1-methylmocimycin
    • A21A
    • Mocimycin, 30-deoxy-1-methyl-
    • 2H-Pyran-2-acetamide, N-((2E,4E,6S,7R)-7-((2S,3S,4R,5R)-5-((1E,3E,5E)-7-(1,2-dihydro-4-hydroxy-1-methyl-2-oxo-3-pyridinyl)-6-methyl-7-oxo-1,3,5-heptatrienyl)tetrahydro-3,4-dihydroxy-2-furanyl)-6-methoxy-5-methyl-2,4-octadienyl)-alpha-ethyltetrahydro-2,4-dihydroxy-5,5-dimethyl-6-((1E,3Z)-1,3-pentadienyl)-, (alphaS,2S,4S,6S)-
    • 2H-Pyran-2-acetamide, N-(7-(5-(7-(1,2-dihydro-4-hydroxy-1
    • CID 135612719
    • 2H-Pyran-2-acetamide, N-[(2E,4E,6S,7R)-7-[(2S,3S,4R,5R)-5-[(1E,3E,5E)-7-(1,2-dihydro-4-hydroxy-1-methyl-2-oxo-3-pyridinyl)-6-methyl-7-oxo-1,3,5-heptatrien-1-yl]tetrahydro-3,4-dihydroxy-2-furanyl]-6-methoxy-5-methyl-2,4-octadien-1-yl]-α-ethyltetrahydro-2,4-dihydroxy-5,5-dimethyl-6-(1E,3Z)-1,3-pentadi...
    • A 21A
    • A-21A
    • (2S)-2-[(2S,4S,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3E)-penta-1,3-dienyl]oxan-2-yl]-N-[(2E,4E,6S,7R)-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(1E,3E,5E)-7-(4-hydroxy-1-methyl-2-oxopyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trienyl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dienyl]butanamide
    • 2H-Pyran-2-acetamide, N-(7-(5-(7-(1,2-dihydro-4-hydroxy-1-methyl-2-oxo-3-pyridinyl)-6-methyl-7-oxo-1,3,5-heptatrienyl)tetrahydro-3,4-dihydroxy-2-furanyl)-6-methoxy-5-methyl-2,4-octadienyl)-alpha-ethyltetrahydro-2,4-dihydroxy-5,5-dimethyl-6-(1,3-pentadienyl)-, (2S-(2alpha,2(R*(2E,4E,6R*,7S*(2R*,3R*,4S*,5S*(1E,3E,5E)))),4beta,6beta(1E,3E)))-
    • 66170-37-4
    • Inchi： 1S/C44H62N2O11/c1-10-12-14-22-34-43(6,7)33(48)26-44(54,57-34)30(11-2)41(52)45-24-18-17-20-28(4)39(55-9)29(5)40-38(51)37(50)32(56-40)21-16-13-15-19-27(3)36(49)35-31(47)23-25-46(8)42(35)53/h10,12-23,25,29-30,32-34,37-40,47-48,50-51,54H,11,24,26H2,1-9H3,(H,45,52)/b12-10+,15-13+,18-17+,21-16+,22-14+,27-19+,28-20+/t29-,30-,32-,33+,34+,37+,38+,39-,40+,44+/m1/s1
    • InChI Key： VKGDSUWMXCVJEA-ZODLGNRVSA-N
    • SMILES： O1[C@@H](/C=C/C=C/C)C(C)(C)[C@H](C[C@]1([C@@H](C(NC/C=C/C=C(\C)/[C@H]([C@@H](C)[C@H]1[C@H]([C@H]([C@@H](/C=C/C=C/C=C(/C(C2=C(C=CN(C)C2=O)O)=O)\C)O1)O)O)OC)=O)CC)O)O

Computed Properties

  • Exact Mass: 794.435361
  • Monoisotopic Mass: 794.435361
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 6
  • Hydrogen Bond Acceptor Count: 11
  • Heavy Atom Count: 57
  • Rotatable Bond Count: 17
  • Complexity: 1720
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 10
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 7
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 195
  • XLogP3: 5

Experimental Properties

  • Density: 1.24
  • Boiling Point: 927.5°C at 760 mmHg
  • Flash Point: 514.8°C
  • Refractive Index: 1.61

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