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    Acetylintermedine

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 7-acetylintermedine, 74243-01-9, [(7r,8r)-7-acetyloxy-5,6,7,8-tetrahydro-3h-pyrrolizin-1-yl]methyl (2s)-2-hydroxy-2-[(1r)-1-hydroxyethyl]-3-methylbutanoate, Chebi:80702, Dtxsid201019870, 7-o-acetylintermedine , hplc grade
    Molecular Formula
    C17H27NO6
    Molecular Weight
    341.4  g/mol
    InChI Key
    RKDOFSJTBIDAHX-CYHLAULCSA-N
    acetylintermedine is a natural product found in Echium pininana, Oreocarya flava, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
    2.1.2 InChI
    InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14-,15-,17+/m1/s1
    2.1.3 InChI Key
    RKDOFSJTBIDAHX-CYHLAULCSA-N
    2.1.4 Canonical SMILES
    CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)O
    2.1.5 Isomeric SMILES
    C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 7-acetylintermedine

    2. 74243-01-9

    3. [(7r,8r)-7-acetyloxy-5,6,7,8-tetrahydro-3h-pyrrolizin-1-yl]methyl (2s)-2-hydroxy-2-[(1r)-1-hydroxyethyl]-3-methylbutanoate

    4. Chebi:80702

    5. Dtxsid201019870

    6. 7-o-acetylintermedine , Hplc Grade

    7. Mfcd31631254

    8. Butanoic Acid, 2,3-dihydroxy-2-(1-methylethyl)-, (1-(acetyloxy)-2,3,5,7a-tetrahydro-1h-pyrrolizin-7-yl)methyl Ester, (1r-(1alpha,7(2s*,3r*),7abeta))-

    9. Hy-127011

    10. Cs-0091352

    11. Q27149735

    12. ((1r,7ar)-1-acetoxy-2,3,5,7a-tetrahydro-1h-pyrrolizin-7-yl)methyl (2s,3r)-2,3-dihydroxy-2-isopropylbutanoate

    13. Butanoic Acid, 2,3-dihydroxy-2-(1-methylethyl)-, ((1r,7ar)-1-(acetyloxy)-2,3,5,7a-tetrahydro-1h-pyrrolizin-7-yl)methyl Ester, (2s,3r)-

    2.3 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 341.4 g/mol
    Molecular Formula C17H27NO6
    XLogP30.1
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count8
    Exact Mass341.18383758 g/mol
    Monoisotopic Mass341.18383758 g/mol
    Topological Polar Surface Area96.3 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity531
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1