Cas no 109345-56-4 (3-O-DemethylmonensinB)

3-O-DemethylmonensinB structure
3-O-DemethylmonensinB structure
Product Name:3-O-DemethylmonensinB
CAS No:109345-56-4
MF:C34H58O11
MW:642.817732334137
CID:219638
PubChem ID:194812
Update Time:2024-02-27

3-O-DemethylmonensinB Chemical and Physical Properties

Names and Identifiers

    • Monensin,16-deethyl-3-O-demethyl-16-methyl- (9CI)
    • 3-O-demethylmonensin B
    • (2S,3R,4S)-3-hydroxy-4-[(2S,5R,7S,8R,9S)-9-hydroxy-2-{(2S,2'R,3'S,5R,5'R)-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]-2,3'-dimethyloctahydro-2,2'-bifuran-5-yl}-2,8-dimethyl-1,6-dioxaspiro[4.5]dec-7-yl]-2-methylpentanoic acid
    • 3-O-DemethylmonensinB
    • 3-Hydroxy-4-(9-hydroxy-2-{5'-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl[2,2'-bioxolan]-5-yl}-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-2-methylpentanoic acid
    • DTXSID00911122
    • (2S,3R,4S)-3-hydroxy-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methylpentanoic acid
    • 109345-56-4
    • Inchi： 1S/C34H58O11/c1-17-13-19(3)34(40,16-35)44-27(17)24-14-18(2)29(41-24)32(8)10-9-25(42-32)31(7)11-12-33(45-31)15-23(36)20(4)28(43-33)21(5)26(37)22(6)30(38)39/h17-29,35-37,40H,9-16H2,1-8H3,(H,38,39)/t17-,18-,19+,20+,21-,22-,23-,24+,25+,26+,27-,28-,29+,31-,32-,33+,34-/m0/s1
    • InChI Key： WUMCYULFRTXIOQ-ITNVIPQQSA-N
    • SMILES： O1[C@H](CC[C@@]1(C)[C@H]1[C@@H](C)C[C@H]([C@@H]2[C@@H](C)C[C@@H](C)[C@@](CO)(O)O2)O1)[C@]1(C)CC[C@]2(C[C@@H]([C@@H](C)[C@@H]([C@@H](C)[C@H]([C@@H](C(=O)O)C)O)O2)O)O1

Computed Properties

  • Exact Mass: 642.398
  • Monoisotopic Mass: 642.398
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 11
  • Heavy Atom Count: 45
  • Rotatable Bond Count: 8
  • Complexity: 1070
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 17
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 164
  • XLogP3: 3.1

Experimental Properties

  • Density: 1.25
  • Boiling Point: 773.4°Cat760mmHg
  • Flash Point: 236.3°C
  • Refractive Index: 1.559

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