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    Gefarnate

    DIGITAL CONTENT

    REF. STANDARDS & IMPURITIES

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    2D Structure
    Also known as: 51-77-4, Geranyl farnesylacetate, Gefanil, 3,7-dimethylocta-2,6-dien-1-yl 5,9,13-trimethyltetradeca-4,8,12-trienoate, Da-688, [(2e)-3,7-dimethylocta-2,6-dienyl] (4e,8e)-5,9,13-trimethyltetradeca-4,8,12-trienoate
    Molecular Formula
    C27H44O2
    Molecular Weight
    400.6  g/mol
    InChI Key
    ZPACYDRSPFRDHO-ROBAGEODSA-N
    FDA UNII
    1ISE2Y6ULA
    A water insoluble terpene fatty acid used in the treatment of gastrointestinal ulcers; it facilitates the healing and function of mucosal tissue.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2E)-3,7-dimethylocta-2,6-dienyl] (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate
    2.1.2 InChI
    InChI=1S/C27H44O2/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-19-27(28)29-21-20-26(7)15-9-13-23(3)4/h12-13,16,18,20H,8-11,14-15,17,19,21H2,1-7H3/b24-16+,25-18+,26-20+
    2.1.3 InChI Key
    ZPACYDRSPFRDHO-ROBAGEODSA-N
    2.1.4 Canonical SMILES
    CC(=CCCC(=CCCC(=CCCC(=O)OCC=C(C)CCC=C(C)C)C)C)C
    2.1.5 Isomeric SMILES
    CC(=CCC/C(=C/CC/C(=C/CCC(=O)OC/C=C(\C)/CCC=C(C)C)/C)/C)C
    2.2 Other Identifiers
    2.2.1 UNII
    1ISE2Y6ULA
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Farnesylacetate, Geranyl

    2. Gefarnil

    3. Gepharnate

    4. Geranyl Farnesylacetate

    5. Ulco

    2.3.2 Depositor-Supplied Synonyms

    1. 51-77-4

    2. Geranyl Farnesylacetate

    3. Gefanil

    4. 3,7-dimethylocta-2,6-dien-1-yl 5,9,13-trimethyltetradeca-4,8,12-trienoate

    5. Da-688

    6. [(2e)-3,7-dimethylocta-2,6-dienyl] (4e,8e)-5,9,13-trimethyltetradeca-4,8,12-trienoate

    7. Da 688

    8. 1ise2y6ula

    9. Gefarnyl

    10. Ncgc00182546-01

    11. Gefarnil

    12. Trans-3,7-dimethyl-2,6-octadienyl 5,9,13-trimethyl-4,8,12-tetradecatrienoate

    13. Dsstox_cid_28562

    14. Dsstox_rid_82834

    15. Dsstox_gsid_48636

    16. Gefarnatum

    17. Gefarnato

    18. Gefarnatum [inn-latin]

    19. Gefarnato [inn-spanish]

    20. 5,9,13-trimethyl-4,8,12-tetradecatrienoic Acid 3,7-dimethyl-2,6-octadienyl Ester

    21. Cas-51-77-4

    22. Gefarnate [inn:ban:jan]

    23. 4,8,12-tetradecatrienoic Acid, 5,9,13-trimethyl-, (2e)-3,7-dimethyl-2,6-octadienyl Ester, (4e,8e)-

    24. Einecs 200-121-0

    25. Unii-1ise2y6ula

    26. Osteol

    27. Geranyl-farnesylacetate

    28. Gefarnate [inn]

    29. Gefarnate [jan]

    30. Gefarnate [mi]

    31. Gefarnate [mart.]

    32. Gefarnate [who-dd]

    33. (e,e,e)-5,9,13-trimethyl-4,8,12-tetradecatrienoic Acid 3,7-dimethyl-2,6-octadienyl Ester

    34. Schembl148495

    35. 3,7-dimethylocta-2,6-dienyl 5,9,13-trimethyltetradeca-4,8,12-trienoate

    36. Chembl2105085

    37. Dtxsid0048636

    38. Chebi:31646

    39. Hy-b2206

    40. Zinc3872668

    41. Tox21_112983

    42. Mfcd00129086

    43. Nsc138947

    44. S5477

    45. Akos015966756

    46. Tox21_112983_1

    47. Ac-2134

    48. Ccg-268656

    49. Cs-7652

    50. Db12079

    51. Nsc-138947

    52. Ncgc00182546-02

    53. 111ge003

    54. 4,8,12-tetradecatrienoic Acid, 5,9,13-trimethyl-, 3,7-dimethyl-2,6-octadienyl Ester, (e,e,e)-

    55. As-15887

    56. C75428

    57. 051g774

    58. Q5530013

    59. (4e,8e)-(e)-3,7-dimethylocta-2,6-dien-1-yl 5,9,13-trimethyltetradeca-4,8,12-trienoate

    60. 4,8,12-tetradecatrienoic Acid, 5,9,13-trimethyl-, (2e)-3,7-dimethyl-2,6-octadien-1-yl Ester, (4e,8e)-

    2.4 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 400.6 g/mol
    Molecular Formula C27H44O2
    XLogP39.1
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count15
    Exact Mass400.334130642 g/mol
    Monoisotopic Mass400.334130642 g/mol
    Topological Polar Surface Area26.3 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity619
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count3
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Anti-Ulcer Agents

    Various agents with different action mechanisms used to treat or ameliorate PEPTIC ULCER or irritation of the gastrointestinal tract. This has included ANTIBIOTICS to treat HELICOBACTER INFECTIONS; HISTAMINE H2 ANTAGONISTS to reduce GASTRIC ACID secretion; and ANTACIDS for symptomatic relief. (See all compounds classified as Anti-Ulcer Agents.)

    4.2 ATC Code

    A - Alimentary tract and metabolism

    A02 - Drugs for acid related disorders

    A02B - Drugs for peptic ulcer and gastro-oesophageal reflux disease (gord)

    A02BX - Other drugs for peptic ulcer and gastro-oesophageal reflux disease (gord)

    A02BX07 - Gefarnate