Cas no 38076-57-2 (4aα-Formyl-2β-hydroxy-1β-methyl-8-methylenegibbane-1α,10β-dicarboxylic acid)

4aα-Formyl-2β-hydroxy-1β-methyl-8-methylenegibbane-1α,10β-dicarboxylic acid structure
38076-57-2 structure
Product Name:4aα-Formyl-2β-hydroxy-1β-methyl-8-methylenegibbane-1α,10β-dicarboxylic acid
CAS No:38076-57-2
MF:C20H26O6
MW:362.416846752167
CID:1488055
PubChem ID:443455
Update Time:2024-02-29

4aα-Formyl-2β-hydroxy-1β-methyl-8-methylenegibbane-1α,10β-dicarboxylic acid Chemical and Physical Properties

Names and Identifiers

    • (1alpha,2beta,4aalpha,4bbeta,10beta)-4a-formyl-2-hydroxy-1-methyl-8-methylidenegibbane-1,10-dicarboxylic acid
    • gibbane-1,10-dicarboxylic acid, 4a-formyl-2-hydroxy-1-methyl-8-methylene-, (1alpha,2beta,4aalpha,4bbeta,10beta)-
    • 4aα-Formyl-2β-hydroxy-1β-methyl-8-methylenegibbane-1α,10β-dicarboxylic acid
    • Gibberellin A36
    • Gibbane-1,10-dicarboxylic acid, 4a-formyl-2-hydroxy-1-methyl-8-methylene-, (1α,2β,4aα,4bβ,10β)-
    • (1R,2S,3S,4S,5S,8R,9R,12R)-8-formyl-5-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
    • 4a-formyl-2beta-hydroxy-1beta-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid
    • GA36
    • Q27110165
    • SCHEMBL20604663
    • CHEBI:29595
    • (1R,2S,3S,4S,5S,8R,9R,12R)-8-formyl-5-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid
    • 38076-57-2
    • DTXSID00332090
    • LMPR0104170019
    • Inchi: 1S/C20H26O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h9,11-15,22H,1,3-8H2,2H3,(H,23,24)(H,25,26)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1
    • InChI Key: JZBLVVPDEDCVQA-SQLMURCQSA-N
    • SMILES: O[C@H]1CC[C@]2(C=O)[C@@H]([C@@]1(C(=O)O)C)[C@H](C(=O)O)[C@]13CC(=C)[C@H](CC[C@H]12)C3

Computed Properties

  • Exact Mass: 362.17293854g/mol
  • Monoisotopic Mass: 362.17293854g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 26
  • Rotatable Bond Count: 3
  • Complexity: 715
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 8
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.7
  • Topological Polar Surface Area: 112?2
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