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    Chemistry

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    Also known as: 900180-06-5, Schembl471689, Amy32567, Ethyl n-[(1r,3ar,4ar,6r,8ar,9s,9as)-9-formyl-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1h-benzo[f][2]benzofuran-6-yl]carbamate
    Molecular Formula
    C17H25NO5
    Molecular Weight
    323.4  g/mol
    InChI Key
    UNAFPIMETYLLNQ-PIFWCUCSSA-N
    CAS 900180-06-5
    1 2D Structure

    CAS 900180-06-5

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-formyl-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate
    2.1.2 InChI
    InChI=1S/C17H25NO5/c1-3-22-17(21)18-11-4-5-12-10(6-11)7-13-15(14(12)8-19)9(2)23-16(13)20/h8-15H,3-7H2,1-2H3,(H,18,21)/t9-,10+,11-,12-,13-,14+,15-/m1/s1
    2.1.3 InChI Key
    UNAFPIMETYLLNQ-PIFWCUCSSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)NC1CCC2C(C1)CC3C(C2C=O)C(OC3=O)C
    2.1.5 Isomeric SMILES
    CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@H]([C@H]2C=O)[C@H](OC3=O)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 900180-06-5

    2. Schembl471689

    3. Amy32567

    4. Ethyl N-[(1r,3ar,4ar,6r,8ar,9s,9as)-9-formyl-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1h-benzo[f][2]benzofuran-6-yl]carbamate

    2.3 Create Date
    2007-10-09
    3 Chemical and Physical Properties
    Molecular Weight 323.4 g/mol
    Molecular Formula C17H25NO5
    XLogP31.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count4
    Exact Mass323.17327290 g/mol
    Monoisotopic Mass323.17327290 g/mol
    Topological Polar Surface Area81.7 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity493
    Isotope Atom Count0
    Defined Atom Stereocenter Count7
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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