Cas no 155656-95-4 (Inerminoside A1)

Inerminoside A1 structure
Inerminoside A1 structure
Product Name:Inerminoside A1
CAS No:155656-95-4
MF:C21H32O14
MW:508.470388412476
CID:143598
PubChem ID:190813
Update Time:2024-02-28

Inerminoside A1 Chemical and Physical Properties

Names and Identifiers

    • Cyclopenta[c]pyran-4-carboxylicacid, 1-[(2-O-D-apio-b-D-furanosyl-b-D-glucopyranosyl)oxy]-1,4a,5,6,7,7a-hexahydro-7-hydroxy-7-methyl-,(1S,4aS,7S,7aS)- (9CI)
    • Cyclopenta[c]pyran-4-carboxylicacid, 1-[(2-O-D-apio-b-D-furanosyl-b-D-glucopyranosyl)oxy]-1,4a,5,6,7,7a-hexahydro-7-hydroxy-7
    • Cyclopenta[c]pyran-4-carboxylicacid, 1-[(2-O-D-apio-b-D-furanosyl-b-D-glucopyranosyl)oxy]-1,4a...
    • 1-({2-O-[3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]hexopyranosyl}oxy)-7-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
    • 2'-O-(beta-D-Apiofuranosyl)mussaenosidic acid
    • Cyclopenta(c)pyran-4-carboxylic acid, 1-((2-O-D-apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy)-1,4a,5,6,7,7a-hexahydro-7-hydroxy-7-methyl-, (1S-(1alpha,4aalpha,7alpha,7aalpha))-
    • Inerminoside A1
    • 1-({2-O-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]hexopyranosyl}oxy)-7-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
    • 155656-95-4
    • 1-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
    • DTXSID60935263
    • Inchi: 1S/C21H32O14/c1-20(29)3-2-8-9(16(27)28)5-31-17(11(8)20)35-18-14(13(25)12(24)10(4-22)33-18)34-19-15(26)21(30,6-23)7-32-19/h5,8,10-15,17-19,22-26,29-30H,2-4,6-7H2,1H3,(H,27,28)
    • InChI Key: AMVJBPWDFCUNOH-UHFFFAOYSA-N
    • SMILES: O(C1C(C(C(C(CO)O1)O)O)OC1C(C(CO)(CO1)O)O)C1C2C(C(C(=O)O)=CO1)CCC2(C)O

Computed Properties

  • Exact Mass: 508.17920569g/mol
  • Monoisotopic Mass: 508.17920569g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 8
  • Hydrogen Bond Acceptor Count: 14
  • Heavy Atom Count: 35
  • Rotatable Bond Count: 7
  • Complexity: 822
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 12
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 225
  • XLogP3: -3.2
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