Cas no 64703-88-4 (Kanokoside D)

Kanokoside D structure
Kanokoside D structure
Product Name:Kanokoside D
CAS No:64703-88-4
MF:C27H44O16
MW:624.628670692444
CID:504458
PubChem ID:75144768
Update Time:2024-03-01

Kanokoside D Chemical and Physical Properties

Names and Identifiers

    • b-D-Glucopyranoside,[(1S,4aS,6S,7R,7aS)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-(hydroxymethyl)-1-(3-methyl-1-oxobutoxy)cyclopenta[c]pyran-4-yl]methyl6-O-b-D-glucopyranosyl- (9CI)
    • b-D-Glucopyranoside,[1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-(hydroxymethyl)-1-(3-methyl-1-oxobutoxy)cyclopenta[c]pyran-4-yl]methyl6-O-b-D-glucopyranosyl-, [1S-(1a,4aa,6a,7b,7aa)]-
    • Kanokoside D
    • C17431
    • Q27155042
    • CHEBI:185092
    • 6-Hydroxy-7-(hydroxymethyl)-4-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate
    • [6-hydroxy-7-(hydroxymethyl)-4-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
    • CHEBI:81084
    • beta-D-Glucopyranoside, [(1S,4aS,6S,7R,7aS)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-(hydroxymethyl)-1-(3-methyl-1-oxobutoxy)cyclopenta[c]pyran-4-yl]methyl 6-O-beta-D-glucopyranosyl-
    • DTXSID301099114
    • 64703-88-4
    • AKOS040734594
    • NCGC00384617-01
    • NCGC00384617-01_C27H44O16_(1S,4aS,6S,7R,7aS)-4-({[6-O-(beta-D-Glucopyranosyl)-beta-D-glucopyranosyl]oxy}methyl)-6-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl 3-methylbutanoate
    • Inchi: 1S/C27H44O16/c1-10(2)3-17(31)43-25-18-12(4-14(30)13(18)5-28)11(7-38-25)8-39-26-24(37)22(35)20(33)16(42-26)9-40-27-23(36)21(34)19(32)15(6-29)41-27/h7,10,12-16,18-30,32-37H,3-6,8-9H2,1-2H3/t12-,13-,14+,15-,16-,18+,19-,20-,21+,22+,23-,24-,25+,26-,27-/m1/s1
    • InChI Key: AKTRFOPOAKDICT-GHHIWPQQSA-N
    • SMILES: O1C=C(CO[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O2)O)O)O)[C@H]2C[C@@H]([C@@H](CO)[C@H]2[C@@H]1OC(CC(C)C)=O)O

Computed Properties

  • Exact Mass: 624.263
  • Monoisotopic Mass: 624.263
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 9
  • Hydrogen Bond Acceptor Count: 16
  • Heavy Atom Count: 43
  • Rotatable Bond Count: 12
  • Complexity: 948
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 15
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 255
  • XLogP3: -3.3
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