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    ORP-101

    DEVELOPMENTS

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    2D Structure
    Also known as: Orp-101, Se6ke496vo, 1820753-68-1, Unii-se6ke496vo, Chembl4594402, Schembl19231198
    Molecular Formula
    C60H84N2O8
    Molecular Weight
    961.3  g/mol
    InChI Key
    LEQOVFCHMOTJKU-WJVXOHEGSA-N
    FDA UNII
    SE6KE496VO
    ORP-101 is under investigation in clinical trial NCT04129619 (A Comparison of the Effects of ORP-101 Versus Placebo in Adult Patients With Irritable Bowel Syndrome With Diarrhea (IBS-D)).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11-[2-[[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]ethoxy]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol
    2.1.2 InChI
    InChI=1S/C60H84N2O8/c1-51(2,3)53(7,63)41-31-55-19-21-59(41,65-9)49-57(55)23-25-61(33-35-11-12-35)43(55)29-37-15-17-39(47(69-49)45(37)57)67-27-28-68-40-18-16-38-30-44-56-20-22-60(66-10,42(32-56)54(8,64)52(4,5)6)50-58(56,46(38)48(40)70-50)24-26-62(44)34-36-13-14-36/h15-18,35-36,41-44,49-50,63-64H,11-14,19-34H2,1-10H3/t41-,42-,43-,44-,49-,50-,53+,54+,55-,56-,57+,58+,59-,60-/m1/s1
    2.1.3 InChI Key
    LEQOVFCHMOTJKU-WJVXOHEGSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)OCCOC7=C8C9=C(CC1C23C9(CCN1CC1CC1)C(O8)C(CC2)(C(C3)C(C)(C(C)(C)C)O)OC)C=C7)O4)CC1CC1)OC)O
    2.1.5 Isomeric SMILES
    C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)OCCOC7=C8C9=C(C[C@@H]1[C@@]23[C@]9(CCN1CC1CC1)[C@@H](O8)[C@@](CC2)([C@H](C3)[C@@](C)(C(C)(C)C)O)OC)C=C7)O4)CC1CC1)OC)(C(C)(C)C)O
    2.2 Other Identifiers
    2.2.1 UNII
    SE6KE496VO
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Orp-101

    2. Se6ke496vo

    3. 1820753-68-1

    4. Unii-se6ke496vo

    5. Chembl4594402

    6. Schembl19231198

    7. Ex-a6870

    8. 6,14-ethenomorphinan-7-methanol, 3,3'-(1,2-ethanediylbis(oxy))bis(17-(cyclopropylmethyl)-.alpha.-(1,1-dimethylethyl)-4,5-epoxy-18,19-dihydro-6-methoxy-.alpha.-methyl-, (.alpha.s,5.alpha.,7.alpha.)-(.alpha.'s,5'.alpha.,7'.alpha.)-

    9. 6,14-ethenomorphinan-7-methanol, 3,3'-(1,2-ethanediylbis(oxy))bis(17-(cyclopropylmethyl)-alpha-(1,1-dimethylethyl)-4,5-epoxy-18,19-dihydro-6-methoxy-alpha-methyl-, (alphas,5alpha,7alpha)-(alpha's,5'alpha,7'alpha)-

    2.4 Create Date
    2015-11-09
    3 Chemical and Physical Properties
    Molecular Weight 961.3 g/mol
    Molecular Formula C60H84N2O8
    XLogP39.9
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count15
    Exact Mass960.62276764 g/mol
    Monoisotopic Mass960.62276764 g/mol
    Topological Polar Surface Area102 Ų
    Heavy Atom Count70
    Formal Charge0
    Complexity1940
    Isotope Atom Count0
    Defined Atom Stereocenter Count14
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1