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Vanzacaftor hemicalcium

Vanzacaftor hemicalcium

API0233640

Vanzacaftor hemicalcium

Vanzacaftor Hemicalcium is a CFTR corrector used for cystic fibrosis.

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  • CAS No.

    2374124-50-0

  • Synonyms

    Vanzacaftor hemicalcium; SXG3YFW4BW; Vanzacaftor calcium (USAN)

  • Compound CID

    162623841

  • Molecular Weight (g/mol)

    1273.6

  • Molecular Formula

    C64H76CaN14O8S2

  • InChI

    InChI=1S/2C32H39N7O4S.Ca/c2*1-30(2)19-21-5-4-16-33-24-6-3-7-27(34-24)44(41,42)37-29(40)22-8-9-25(35-28(22)38(30)20-21)39-17-10-26(36-39)43-18-11-23-31(12-13-31)32(23)14-15-32;/h2*3,6-10,17,21,23H,4-5,11-16,18-20H2,1-2H3,(H,33,34)(H,37,40);/q;;+2/p-2/t2*21-;/m00./s1

  • InChIKey

    DRMSNBPCCNFTPS-HRQBZJEISA-L

  • SMILES

    CC1(N2C3=C(/C(=N/S(=O)(=O)C4=CC=CC(=N4)NCCC[C@@H](C1)C2)/[O-])C=CC(=N3)N5N=C(C=C5)OCCC6C7(C68CC8)CC7)C.CC1(N2C3=C(/C(=N/S(=O)(=O)C4=CC=CC(=N4)NCCC[C@@H](C1)C2)/[O-])C=CC(=N3)N5N=C(C=C5)OCCC6C7(C68CC8)CC7)C.[Ca+2]

  • IUPAC Name

    calcium;(3Z,14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2lambda6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),3,5(10),6,8,19(23),20-heptaen-4-olate

  • Exact Mass (Da)

    1272.5037886

  • Monoisotopic Mass (Da)

    1272.5037886

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