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    Molport-021-783-041

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
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    2D Structure
    Also known as: 396717-61-6, Beta-methyl vinyl phosphate, (4-nitrophenyl)methyl (4r,5r,6s)-3-diphenoxyphosphoryloxy-6-[(1s)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate, Akos015950781, Zinc100042549, As-14653
    Molecular Formula
    C29H27N2O10P
    Molecular Weight
    594.5  g/mol
    InChI Key
    STULDTCHQXVRIX-APTYZTEPSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4-nitrophenyl)methyl (4R,5R,6S)-3-diphenoxyphosphoryloxy-6-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
    2.1.2 InChI
    InChI=1S/C29H27N2O10P/c1-18-25-24(19(2)32)28(33)30(25)26(29(34)38-17-20-13-15-21(16-14-20)31(35)36)27(18)41-42(37,39-22-9-5-3-6-10-22)40-23-11-7-4-8-12-23/h3-16,18-19,24-25,32H,17H2,1-2H3/t18-,19+,24-,25-/m1/s1
    2.1.3 InChI Key
    STULDTCHQXVRIX-APTYZTEPSA-N
    2.1.4 Canonical SMILES
    CC1C2C(C(=O)N2C(=C1OP(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-])C(C)O
    2.1.5 Isomeric SMILES
    C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1OP(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-])[C@H](C)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 396717-61-6

    2. Beta-methyl Vinyl Phosphate

    3. (4-nitrophenyl)methyl (4r,5r,6s)-3-diphenoxyphosphoryloxy-6-[(1s)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

    4. Akos015950781

    5. Zinc100042549

    6. As-14653

    7. (4r,5r,6s)-4-nitrobenzyl 3-((diphenoxyphosphoryl)oxy)-6-((s)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

    8. (4r,5r,6s)-4-nitrobenzyl3-((diphenoxyphosphoryl)oxy)-6-((s)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

    2.3 Create Date
    2011-04-19
    3 Chemical and Physical Properties
    Molecular Weight 594.5 g/mol
    Molecular Formula C29H27N2O10P
    XLogP34.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count11
    Exact Mass594.14033206 g/mol
    Monoisotopic Mass594.14033206 g/mol
    Topological Polar Surface Area157 Ų
    Heavy Atom Count42
    Formal Charge0
    Complexity1060
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1