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    CAS 96687-52-4

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    CAS 96687-52-4
    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

    CAS 96687-52-4

    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
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    Alkaloids Corporation

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    Atracurium Besylate

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    Pentane-1,5-diyl bis(3-(1-(3,4-dime...
    Alkaloids is a family company established in 1967. Starting with production of natural Caffeine, quite a...
    Alkaloids is a family company established in 1967. Starting with production of natural Caffeine, quite a number of speciality products have been added to our portfolio. The Company is dedicated to identification, development, production & distribution of potent Phytochemicals and Botanical extracts. A number of Phytochemicals manufactured by Alkaloids are used as Active Pharmaceutical Ingredients by major drug formulators the world over. We are internationally recognised as a reliable supplier of high quality Phyto-products. Alkaloids also manufactures custom-made products on exclusive basis for our valued customers.
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      Cisatracurium Besylate

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      Cis- Atracurium oxalate crude
      Louis Pharmaceuticals Private Limited is an Advanced Intermediates Manufacturing firm. The Company is est...
      Louis Pharmaceuticals Private Limited is an Advanced Intermediates Manufacturing firm. The Company is established in 2009 and has an integrated focus from various disciplines including R&D, Quality Control, Quality Assurance, Environment, Human Resource, DRA, and Manufacturing teams. Louis Pharma has ISO 9001:2015 certification, Maintaining cGMP standards and meeting the current US DMF requirements.
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      Novick Biosciences

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        Cisatracurium Besylate

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        96687-52-4
        (1R,1'R)-2,2'-(3,11-Dioxo-4,10-diox...
        Novick Bio-Sciences is a rapidly-growing Contract Research and Development Organization (CRDO) providing ...
        Novick Bio-Sciences is a rapidly-growing Contract Research and Development Organization (CRDO) providing chemistry and formulation development services to Global Pharmaceutical, Bio-tech, Agrochemical Research Organizations and Academics to help our customers achieve their goals.Our commitment to scientists and researches alike is to offer the highest quality products with the most competitive pricing in a time effective manner delivering the research tools necessary in today’s competitive landscape.
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          Cisatracurium Besylate

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          CisAtracurium Oxalate
          Synthland is an integrated pharmaceutical company that develops, produce and supplies Active Pharmaceutic...
          Synthland is an integrated pharmaceutical company that develops, produce and supplies Active Pharmaceutical Ingredients (APIs) and Intermediates. We also represent some well-known GMP factories in China for their sales and business development to global market. Most of the products have USDMF, EDMF, CEP, etc, and we have a professional regulatory affairs team who will provide you the documentation as per relative authority's requirement and accelerate your drug application process. Our product category includes Oncology, Anti-infective, Anti-diabetic, Prostaglandin, Immunosuppressant and Veterinary, etc.
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