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    Blxa4-ME

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Blxa4-methyl ester, Blxa-4-me, Benzo-lxa4-methyl ester, 362516-29-8, Ka6q1qb6db, 7-octenoic acid, 5,6-dihydroxy-8-(2-((1e,3r)-3-hydroxy-1-octen-1-yl)phenyl)-, methyl ester, (5s,6r,7e)-
    Molecular Formula
    C23H34O5
    Molecular Weight
    390.5  g/mol
    InChI Key
    CHUQDPKHYXGMEB-IQOAYPBESA-N
    FDA UNII
    KA6Q1QB6DB
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl (E,5S,6R)-5,6-dihydroxy-8-[2-[(E,3R)-3-hydroxyoct-1-enyl]phenyl]oct-7-enoate
    2.1.2 InChI
    InChI=1S/C23H34O5/c1-3-4-5-11-20(24)16-14-18-9-6-7-10-19(18)15-17-22(26)21(25)12-8-13-23(27)28-2/h6-7,9-10,14-17,20-22,24-26H,3-5,8,11-13H2,1-2H3/b16-14+,17-15+/t20-,21+,22-/m1/s1
    2.1.3 InChI Key
    CHUQDPKHYXGMEB-IQOAYPBESA-N
    2.1.4 Canonical SMILES
    CCCCCC(C=CC1=CC=CC=C1C=CC(C(CCCC(=O)OC)O)O)O
    2.1.5 Isomeric SMILES
    CCCCC[C@H](/C=C/C1=CC=CC=C1/C=C/[C@H]([C@H](CCCC(=O)OC)O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    KA6Q1QB6DB
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Blxa4-methyl Ester

    2. Blxa-4-me

    3. Benzo-lxa4-methyl Ester

    4. 362516-29-8

    5. Ka6q1qb6db

    6. 7-octenoic Acid, 5,6-dihydroxy-8-(2-((1e,3r)-3-hydroxy-1-octen-1-yl)phenyl)-, Methyl Ester, (5s,6r,7e)-

    7. Unii-ka6q1qb6db

    8. Schembl590253

    9. Schembl590256

    10. Chembl273012

    11. Methyl (e,5s,6r)-5,6-dihydroxy-8-[2-[(e,3r)-3-hydroxyoct-1-enyl]phenyl]oct-7-enoate

    12. Q27282146

    13. (5s,6r,e)-methyl 5,6-dihydroxy-8-(2((r,e)-3-hydroxyoct-1-enyl)phenyl)oct-7-enoate

    14. (5s,6r,e)-methyl 5,6-dihydroxy-8-(2-((r,e)-3-hydroxyoct-1-enyl)phenyl)oct-7-enoate

    15. Methyl (5s,6r,e)-5,6-dihydroxy-8-(2-((r,e)-3-hydroxyoct-1-en-1-yl)phenyl)oct-7-enoate

    16. (5s,6r,7e)-5,6-dihydroxy-8-[2-[(1e,3r)-3-hydroxy-1-octenyl]phenyl]-7-octenoic Acid Methyl Ester

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 390.5 g/mol
    Molecular Formula C23H34O5
    XLogP33.8
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count14
    Exact Mass390.24062418 g/mol
    Monoisotopic Mass390.24062418 g/mol
    Topological Polar Surface Area87 Ų
    Heavy Atom Count28
    Formal Charge0
    Complexity474
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count2
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1