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    EHP-101

    DEVELOPMENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Ehp-101, 1818428-24-8, Vce-004.8, Vce-004, (1'r,6'r)-3-(benzylamine)-6-hydroxy-3'-methyl-4-pentyl-6'-(prop-1-en-2-yl)-(1,1'-bi(cyclohexane))-2',3,6-triene-2,5-dione, 2,5-cyclohexadiene-1,4-dione, 2-hydroxy-3-((1r,6r)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl)-6-pentyl-5-((phenylmethyl)amino)-
    Molecular Formula
    C28H35NO3
    Molecular Weight
    433.6  g/mol
    InChI Key
    CGGGAXJIRQSRPH-JTHBVZDNSA-N
    FDA UNII
    KTJCIKNF3F
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-(benzylamino)-4-hydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione
    2.1.2 InChI
    InChI=1S/C28H35NO3/c1-5-6-8-13-22-25(29-17-20-11-9-7-10-12-20)27(31)24(28(32)26(22)30)23-16-19(4)14-15-21(23)18(2)3/h7,9-12,16,21,23,29,31H,2,5-6,8,13-15,17H2,1,3-4H3/t21-,23+/m0/s1
    2.1.3 InChI Key
    CGGGAXJIRQSRPH-JTHBVZDNSA-N
    2.1.4 Canonical SMILES
    CCCCCC1=C(C(=C(C(=O)C1=O)C2C=C(CCC2C(=C)C)C)O)NCC3=CC=CC=C3
    2.1.5 Isomeric SMILES
    CCCCCC1=C(C(=C(C(=O)C1=O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O)NCC3=CC=CC=C3
    2.2 Other Identifiers
    2.2.1 UNII
    KTJCIKNF3F
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Ehp-101

    2. 1818428-24-8

    3. Vce-004.8

    4. Vce-004

    5. (1'r,6'r)-3-(benzylamine)-6-hydroxy-3'-methyl-4-pentyl-6'-(prop-1-en-2-yl)-(1,1'-bi(cyclohexane))-2',3,6-triene-2,5-dione

    6. 2,5-cyclohexadiene-1,4-dione, 2-hydroxy-3-((1r,6r)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl)-6-pentyl-5-((phenylmethyl)amino)-

    7. (1'r,6'r)-3-(benzylamino)-6-hydroxy-3'-methyl-4-pentyl-6'-(prop-1-en-2-yl)-(1,1'-bi(cyclohexane))-2',3,6-triene-2,5-dione

    8. (1'r,6'r)-3-(benzylamino)-6-hydroxy-3'-methyl-4-pentyl-6'-(prop-1-en-2-yl)-[1,1'-bi(cyclohexane)]-2',3,6-triene-2,5-dione

    9. Unii-ktjciknf3f

    10. Schembl17197618

    11. Bdbm482299

    12. Us10919843, Compound Viii

    13. Ex-a3105

    14. Zb1584

    15. Vce-?004.8

    16. Ac-36333

    17. Ehp-101 (vce- 004.8)

    18. Hy-128872

    19. Cs-0101637

    20. 5-(benzylamino)-4-hydroxy-3-[(1r,6r)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione

    2.4 Create Date
    2016-02-23
    3 Chemical and Physical Properties
    Molecular Weight 433.6 g/mol
    Molecular Formula C28H35NO3
    XLogP36.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count9
    Exact Mass433.26169398 g/mol
    Monoisotopic Mass433.26169398 g/mol
    Topological Polar Surface Area66.4 Ų
    Heavy Atom Count32
    Formal Charge0
    Complexity839
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1