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    Chemistry

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    Also known as: Ombitasvir & paritaprevir & ritonavir, Ombitasvir + paritaprevir + ritonavir, Ombitasvir / paritaprevir / ritonavir, Ombitasvir and paritaprevir and ritonavir, Ombitasvir mixture with paritaprevir and ritonavir, S900007110
    Molecular Formula
    C127H158N20O20S3
    Molecular Weight
    2380.9  g/mol
    InChI Key
    AKWYQCOPWKTDIP-SRFJDUAHSA-N
    Technivie
    1 2D Structure

    Technivie

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(2S,5S)-3-hydroxy-5-[[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
    2.1.2 InChI
    InChI=1S/C50H67N7O8.C40H43N7O7S.C37H48N6O5S2/c1-30(2)42(53-48(62)64-8)46(60)55-28-10-12-40(55)44(58)51-35-20-14-32(15-21-35)38-26-27-39(57(38)37-24-18-34(19-25-37)50(5,6)7)33-16-22-36(23-17-33)52-45(59)41-13-11-29-56(41)47(61)43(31(3)4)54-49(63)65-9;1-24-21-42-33(22-41-24)35(48)43-32-16-6-4-2-3-5-11-25-20-40(25,39(51)46-55(52,53)27-17-18-27)45-36(49)34-19-26(23-47(34)38(32)50)54-37-30-14-8-7-12-28(30)29-13-9-10-15-31(29)44-37;1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63);5,7-15,21-22,25-27,32,34H,2-4,6,16-20,23H2,1H3,(H,43,48)(H,45,49)(H,46,51);6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/b;11-5-;/t38-,39-,40-,41-,42-,43-;25-,26-,32+,34+,40-;28-,31-,32?,33?/m010/s1
    2.1.3 InChI Key
    AKWYQCOPWKTDIP-SRFJDUAHSA-N
    2.1.4 Canonical SMILES
    CC1=CN=C(C=N1)C(=O)NC2CCCCCC=CC3CC3(NC(=O)C4CC(CN4C2=O)OC5=NC6=CC=CC=C6C7=CC=CC=C75)C(=O)NS(=O)(=O)C8CC8.CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O.CC(C)C(C(=O)N1CCCC1C(=O)NC2=CC=C(C=C2)C3CCC(N3C4=CC=C(C=C4)C(C)(C)C)C5=CC=C(C=C5)NC(=O)C6CCCN6C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC
    2.1.5 Isomeric SMILES
    CC1=CN=C(C=N1)C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@]3(NC(=O)[C@@H]4C[C@H](CN4C2=O)OC5=NC6=CC=CC=C6C7=CC=CC=C75)C(=O)NS(=O)(=O)C8CC8.CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)CC([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O.CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)NC2=CC=C(C=C2)[C@@H]3CC[C@H](N3C4=CC=C(C=C4)C(C)(C)C)C5=CC=C(C=C5)NC(=O)[C@@H]6CCCN6C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Ombitasvir & Paritaprevir & Ritonavir

    2. Ombitasvir + Paritaprevir + Ritonavir

    3. Ombitasvir / Paritaprevir / Ritonavir

    4. Ombitasvir And Paritaprevir And Ritonavir

    5. Ombitasvir Mixture With Paritaprevir And Ritonavir

    6. S900007110

    2.3 Create Date
    2015-08-01
    3 Chemical and Physical Properties
    Molecular Weight 2380.9 g/mol
    Molecular Formula C127H158N20O20S3
    Hydrogen Bond Donor Count11
    Hydrogen Bond Acceptor Count28
    Rotatable Bond Count41
    Exact Mass2380.11569587 g/mol
    Monoisotopic Mass2379.11234103 g/mol
    Topological Polar Surface Area579 Ų
    Heavy Atom Count170
    Formal Charge0
    Complexity4190
    Isotope Atom Count0
    Defined Atom Stereocenter Count13
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3

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