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    Corallopyronin A

    DEVELOPMENTS

    PharmaCompass
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    2D Structure
    Also known as: Corallopyronin a, Cora, Ls-54950, Schembl15506079, Schembl15514185, Gtpl11029
    Molecular Formula
    C30H41NO7
    Molecular Weight
    527.6  g/mol
    InChI Key
    FPBHSTHTCPCNBS-QXMYDWGFSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl N-[(E)-5-[4-hydroxy-5-[(2E,4E,9E,12E)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate
    2.1.2 InChI
    InChI=1S/C30H41NO7/c1-7-8-9-12-21(3)24(32)17-15-20(2)14-16-23(5)28(34)27-25(33)19-26(38-29(27)35)22(4)13-10-11-18-31-30(36)37-6/h7-8,11-12,14,16,18-19,22,24,32-33H,9-10,13,15,17H2,1-6H3,(H,31,36)/b8-7+,18-11+,20-14+,21-12+,23-16+
    2.1.3 InChI Key
    FPBHSTHTCPCNBS-QXMYDWGFSA-N
    2.1.4 Canonical SMILES
    CC=CCC=C(C)C(CCC(=CC=C(C)C(=O)C1=C(C=C(OC1=O)C(C)CCC=CNC(=O)OC)O)C)O
    2.1.5 Isomeric SMILES
    C/C=C/C/C=C(\C)/C(CC/C(=C/C=C(\C)/C(=O)C1=C(C=C(OC1=O)C(C)CC/C=C/NC(=O)OC)O)/C)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Corallopyronin A

    2.2.2 Depositor-Supplied Synonyms

    1. Corallopyronin A

    2. Cora

    3. Ls-54950

    4. Schembl15506079

    5. Schembl15514185

    6. Gtpl11029

    7. Fpbhsthtcpcnbs-qxmydwgfsa-n

    8. Ls54950

    9. Methyl N-[(e)-5-[4-hydroxy-5-[(2e,4e,9e,12e)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate

    2.3 Create Date
    2019-01-15
    3 Chemical and Physical Properties
    Molecular Weight 527.6 g/mol
    Molecular Formula C30H41NO7
    XLogP36.4
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count15
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area122
    Heavy Atom Count38
    Formal Charge0
    Complexity1070
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count5
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1