Cas no 85382-75-8 (dihydroacarbose)

dihydroacarbose structure
dihydroacarbose structure
Product Name:dihydroacarbose
CAS No:85382-75-8
MF:C25H45NO18
MW:647.620710134506
CID:990339
Update Time:2023-03-27

dihydroacarbose Chemical and Physical Properties

Names and Identifiers

    • dihydroacarbose
    • 5-[5-[3,4-dihydroxy-6-methyl-5-[[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
    • α-D-Glucopyranose, O-4,6-dideoxy-4-[[1,5,6-trideoxy-5-(hydroxymethyl)-D-chiro-inositol-1-yl]amino]-α-D-glucopyranosyl-(1→4)-O-α-D-glucopyranosyl-(1→4) (9CI)
    • Inchi： 1S/C25H45NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h4,7-27,29-40H,2-3,5-6H2,1H3/t7-,8?,9+,10+,11-,12-,13-,14-,15-,16-,17+,18+,19-,20-,21-,22-,23-,24-,25?/m1/s1
    • InChI Key： BJUUWTJVTADRIC-BYZCSSQOSA-N
    • SMILES： C(=O)[C@H](O)[C@@H](O)[C@H](OC1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](N[C@H]3CC(CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](C)O2)[C@@H](CO)O1)[C@H](O)CO

Computed Properties

  • Exact Mass: 647.263664
  • Monoisotopic Mass: 647.263664
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 14
  • Hydrogen Bond Acceptor Count: 19
  • Heavy Atom Count: 44
  • Rotatable Bond Count: 9
  • Complexity: 907
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 20
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 321

Experimental Properties

  • Density: 1.71
  • Boiling Point: 951.5°C at 760 mmHg
  • Flash Point: 529.2°C
  • Refractive Index: 1.673

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