Cas no 103521-25-1 (Monensin, 21,25-deepoxy-16-deethyl-25-de(hydroxymethyl)-12-demethyl-21,24-epoxy-25-ethyl-21-hydroxy-8,16-dimethyl-7-O-methyl-14-[(tetrahydro-5-methoxy-6-methyl-2H-pyran-2-yl)oxy]-, (8R,14R,24S,25R)-)

Monensin, 21,25-deepoxy-16-deethyl-25-de(hydroxymethyl)-12-demethyl-21,24-epoxy-25-ethyl-21-hydroxy-8,16-dimethyl-7-O-methyl-14-[(tetrahydro-5-methoxy-6-methyl-2H-pyran-2-yl)oxy]-, (8R,14R,24S,25R)- structure
103521-25-1 structure
Product Name:Monensin, 21,25-deepoxy-16-deethyl-25-de(hydroxymethyl)-12-demethyl-21,24-epoxy-25-ethyl-21-hydroxy-8,16-dimethyl-7-O-methyl-14-[(tetrahydro-5-methoxy-6-methyl-2H-pyran-2-yl)oxy]-, (8R,14R,24S,25R)-
CAS No:103521-25-1
MF:C44H76O13
MW:813.066455841064
CID:190564
Update Time:2024-03-01

Monensin, 21,25-deepoxy-16-deethyl-25-de(hydroxymethyl)-12-demethyl-21,24-epoxy-25-ethyl-21-hydroxy-8,16-dimethyl-7-O-methyl-14-[(tetrahydro-5-methoxy-6-methyl-2H-pyran-2-yl)oxy]-, (8R,14R,24S,25R)- Chemical and Physical Properties

Names and Identifiers

    • Monensin,21,25-deepoxy-16-deethyl-25-de(hydroxymethyl)-12-demethyl-21,24-epoxy-25-ethyl-21-hydroxy-8,16-dimethyl-7-O-methyl-14-[(tetrahydro-5-methoxy-6-methyl-2H-pyran-2-yl)oxy]-,(8R,14R,24S,25R)-
    • Monensin,21,25-deepoxy-16-deethyl-25-de(hydroxymethyl)-12-demethyl-21,24-epoxy-25-ethyl-21-hydroxy-8,16-dimethyl-7-O-methyl-1
    • 1,6-Dioxasp
    • Monensin,21,25-deepoxy-16-deethyl-25-de(hydroxymethyl)-12-demethyl-21,24-epoxy-25-ethyl-21-hydroxy-8,16-dimethyl-7-O-methyl-14-[(tetrahydro-5-methoxy-6-methyl-2H-pyran-2-yl)oxy]-,[8R,14R(2S,5S,6R),21S,24S,25R]-
    • Monensin,21,25-deepoxy-16-deethyl-25-de(hydroxymethyl)-12-demethyl-21,24-epoxy-25-ethyl-21-hydroxy-8,16-dimethyl-7-O-methyl-14-[[(2S,5S,6R)-tetrahydro-5-methoxy-6-methyl-2H-pyran-2-yl]oxy]-,(8R,14R,24S,25R)- (9CI)
    • CID 102506941
    • Monensin, 21,25-deepoxy-16-deethyl-25-de(hydroxymethyl)-12-demethyl-21,24-epoxy-25-ethyl-21-hydroxy-8,16-dimethyl-7-O-methyl-14-[(tetrahydro-5-methoxy-6-methyl-2H-pyran-2-yl)oxy]-, (8R,14R,24S,25R)-
    • Inchi： 1S/C44H76O13/c1-14-33(45)41(9)20-23(3)44(48,57-41)34-19-22(2)39(53-34)42(10)21-29(31-16-15-30(49-11)28(8)52-31)38(55-42)32-17-18-43(54-32)27(7)37(51-13)25(5)36(56-43)24(4)35(50-12)26(6)40(46)47/h22-39,45,48H,14-21H2,1-13H3,(H,46,47)/t22-,23-,24?,25-,26-,27+,28+,29-,30-,31-,32-,33+,34+,35+,36+,37+,38+,39+,41-,42-,43?,44-/m0/s1
    • InChI Key： HHWVNXRWZRIFAQ-SJEVFSBASA-N
    • SMILES： O1[C@@H]([C@@H]2CCC3([C@H](C)[C@@H]([C@@H](C)[C@@H](C(C)[C@H]([C@@H](C(=O)O)C)OC)O3)OC)O2)[C@H]([C@@H]2CC[C@@H]([C@@H](C)O2)OC)C[C@@]1(C)[C@H]1[C@@H](C)C[C@H]([C@@]2([C@@H](C)C[C@@](C)([C@@H](CC)O)O2)O)O1

Computed Properties

  • Exact Mass: 812.529
  • Monoisotopic Mass: 812.529
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 13
  • Heavy Atom Count: 57
  • Rotatable Bond Count: 13
  • Complexity: 1390
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 20
  • Undefined Atom Stereocenter Count : 2
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 161

Experimental Properties

  • Density: 1.19±0.1 g/cm3(Predicted)
  • Boiling Point: 830.6±65.0 °C(Predicted)
  • pka: 4.26±0.27(Predicted)

Monensin, 21,25-deepoxy-16-deethyl-25-de(hydroxymethyl)-12-demethyl-21,24-epoxy-25-ethyl-21-hydroxy-8,16-dimethyl-7-O-methyl-14-[(tetrahydro-5-methoxy-6-methyl-2H-pyran-2-yl)oxy]-, (8R,14R,24S,25R)- Related Literature

Related Categories

103521-25-1 (Monensin, 21,25-deepoxy-16-deethyl-25-de(hydroxymethyl)-12-demethyl-21,24-epoxy-25-ethyl-21-hydroxy-8,16-dimethyl-7-O-methyl-14-[(tetrahydro-5-methoxy-6-methyl-2H-pyran-2-yl)oxy]-, (8R,14R,24S,25R)-) Related Products

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