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    Tesirine

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1595275-62-9, 8dvq435k46, Akos040743618, Cs-0102843, Ex-a6241, Hy-128952
    Molecular Formula
    C75H101N9O23
    Molecular Weight
    1496.6  g/mol
    InChI Key
    HKGATZAPXCCEJR-OWRSNIELSA-N
    FDA UNII
    8DVQ435K46
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
    2.1.2 InChI
    InChI=1S/C75H101N9O23/c1-49(2)69(80-66(86)18-23-97-25-27-99-29-31-101-33-35-103-37-38-104-36-34-102-32-30-100-28-26-98-24-19-76-65(85)17-20-81-67(87)15-16-68(81)88)71(90)78-52(5)70(89)79-54-13-11-53(12-14-54)48-107-75(94)84-59-44-64(62(96-7)42-57(59)73(92)83-47-51(4)40-60(83)74(84)93)106-22-10-8-9-21-105-63-43-58-56(41-61(63)95-6)72(91)82-46-50(3)39-55(82)45-77-58/h11-16,41-47,49,52,55,60,69,74,93H,8-10,17-40,48H2,1-7H3,(H,76,85)(H,78,90)(H,79,89)(H,80,86)/t52-,55-,60-,69-,74-/m0/s1
    2.1.3 InChI Key
    HKGATZAPXCCEJR-OWRSNIELSA-N
    2.1.4 Canonical SMILES
    CC1=CN2C(C1)C=NC3=CC(=C(C=C3C2=O)OC)OCCCCCOC4=C(C=C5C(=C4)N(C(C6CC(=CN6C5=O)C)O)C(=O)OCC7=CC=C(C=C7)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN8C(=O)C=CC8=O)OC
    2.1.5 Isomeric SMILES
    CC1=CN2[C@@H](C1)C=NC3=CC(=C(C=C3C2=O)OC)OCCCCCOC4=C(C=C5C(=C4)N([C@H]([C@@H]6CC(=CN6C5=O)C)O)C(=O)OCC7=CC=C(C=C7)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN8C(=O)C=CC8=O)OC
    2.2 Other Identifiers
    2.2.1 UNII
    8DVQ435K46
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1595275-62-9

    2. 8dvq435k46

    3. Akos040743618

    4. Cs-0102843

    5. Ex-a6241

    6. Hy-128952

    7. Ms-32185

    8. Pbd-3249

    9. Schembl15666072

    10. Schembl20184620

    11. Sg-3249

    12. Sg3249

    13. Unii-8dvq435k46

    2.4 Create Date
    2014-05-19
    3 Chemical and Physical Properties
    Molecular Weight 1496.6 g/mol
    Molecular Formula C75H101N9O23
    XLogP31.6
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count24
    Rotatable Bond Count49
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area367
    Heavy Atom Count107
    Formal Charge0
    Complexity2970
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1