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    Technical details about CAS 96687-52-4, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 96687-52-4

    BUILDING BLOCK

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    2D Structure
    Also known as: 96687-52-4, Cisatracurium oxalate, Atracurium besylate ep impurity b (oxalate salt), Cis-atracurium oxalate, 5-[3-[(1r)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1h-isoquinolin-2-yl]propanoyloxy]pentyl 3-[(1r)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1h-isoquinolin-2-yl]propanoate;oxalic acid, (1r,1'r)-2,2'-(3,11-dioxo-4,10-dioxatridecamethylene)-bis-(1,2,3,4-tetrahydro-6,7-dimethoxy-1-veratrylisoquindline)-dioxalate
    Molecular Formula
    C55H70N2O20
    Molecular Weight
    1079.1  g/mol
    InChI Key
    NGJVDNJEQWIMBU-DBGKOQSZSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-[3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoyloxy]pentyl 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate;oxalic acid
    2.1.2 InChI
    InChI=1S/C51H66N2O12.2C2H2O4/c1-56-42-14-12-34(28-44(42)58-3)26-40-38-32-48(62-7)46(60-5)30-36(38)16-20-52(40)22-18-50(54)64-24-10-9-11-25-65-51(55)19-23-53-21-17-37-31-47(61-6)49(63-8)33-39(37)41(53)27-35-13-15-43(57-2)45(29-35)59-4;2*3-1(4)2(5)6/h12-15,28-33,40-41H,9-11,16-27H2,1-8H3;2*(H,3,4)(H,5,6)/t40-,41-;;/m1../s1
    2.1.3 InChI Key
    NGJVDNJEQWIMBU-DBGKOQSZSA-N
    2.1.4 Canonical SMILES
    COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2CCC(=O)OCCCCCOC(=O)CCN4CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)OC)OC)OC.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O
    2.1.5 Isomeric SMILES
    COC1=C(C=C(C=C1)C[C@@H]2C3=CC(=C(C=C3CCN2CCC(=O)OCCCCCOC(=O)CCN4CCC5=CC(=C(C=C5[C@H]4CC6=CC(=C(C=C6)OC)OC)OC)OC)OC)OC)OC.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 96687-52-4

    2. Cisatracurium Oxalate

    3. Atracurium Besylate Ep Impurity B (oxalate Salt)

    4. Cis-atracurium Oxalate

    5. 5-[3-[(1r)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1h-isoquinolin-2-yl]propanoyloxy]pentyl 3-[(1r)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1h-isoquinolin-2-yl]propanoate;oxalic Acid

    6. (1r,1'r)-2,2'-(3,11-dioxo-4,10-dioxatridecamethylene)-bis-(1,2,3,4-tetrahydro-6,7-dimethoxy-1-veratrylisoquindline)-dioxalate

    7. Schembl8949609

    8. Wda68752

    9. Mfcd11973631

    10. Bs-50869

    11. Cs-0186139

    12. F15234

    13. Q-101019

    14. (1r,1r)-2,2-(3,11-dioxo-4,10-dioxatridecamethylene)-bis-(1,2,3,4-tetrahydro-6,7-dimethoxy-1-veratrylisoquindline)-dioxalate

    15. (r)-pentane-1,5-diylbis(3-((r)-1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2(1h)-yl)propanoate)dioxalate

    2.3 Create Date
    2014-04-04
    3 Chemical and Physical Properties
    Molecular Weight 1079.1 g/mol
    Molecular Formula C55H70N2O20
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count22
    Rotatable Bond Count28
    Exact Mass1078.45219263 g/mol
    Monoisotopic Mass1078.45219263 g/mol
    Topological Polar Surface Area282 Ų
    Heavy Atom Count77
    Formal Charge0
    Complexity1370
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3