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    Chemistry

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    Also known as: Rmc-6236, Rmc6236, Ras inhibitor a122, A1ahb, Schembl25774297, Ex-a6631b
    Molecular Formula
    C44H58N8O5S
    Molecular Weight
    811.0  g/mol
    InChI Key
    FVICRBSEYSHKFY-JYQNNKODSA-N
    RMC-6236
    1 2D Structure

    RMC-6236

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1S,2S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide
    2.1.2 InChI
    InChI=1S/C44H58N8O5S/c1-8-51-37-12-11-28-19-31(37)33(40(51)32-20-29(23-45-39(32)27(3)56-7)50-16-14-49(6)15-17-50)22-44(4,5)25-57-43(55)34-10-9-13-52(48-34)42(54)35(21-38-46-36(28)24-58-38)47-41(53)30-18-26(30)2/h11-12,19-20,23-24,26-27,30,34-35,48H,8-10,13-18,21-22,25H2,1-7H3,(H,47,53)/t26-,27-,30-,34-,35-/m0/s1
    2.1.3 InChI Key
    FVICRBSEYSHKFY-JYQNNKODSA-N
    2.1.4 Canonical SMILES
    CCN1C2=C3C=C(C=C2)C4=CSC(=N4)CC(C(=O)N5CCCC(N5)C(=O)OCC(CC3=C1C6=C(N=CC(=C6)N7CCN(CC7)C)C(C)OC)(C)C)NC(=O)C8CC8C
    2.1.5 Isomeric SMILES
    CCN1C2=C3C=C(C=C2)C4=CSC(=N4)C[C@@H](C(=O)N5CCC[C@H](N5)C(=O)OCC(CC3=C1C6=C(N=CC(=C6)N7CCN(CC7)C)[C@H](C)OC)(C)C)NC(=O)[C@H]8C[C@@H]8C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Rmc-6236

    2. Rmc6236

    3. Ras Inhibitor A122

    4. A1ahb

    5. Schembl25774297

    6. Ex-a6631b

    7. Gtpl13368

    8. Glxc-27997

    9. Nsc852671

    10. Nsc-852671

    11. Hy-148439

    12. Cs-0626513

    13. Pyridazinacycloundecaphane-4-yl)-2-methylcyclopropane-1-carboxamide

    14. (1s,2s)-n-((63s,4s,z)-11-ethyl-12-(2-((s)-1-methoxyethyl)-5-(4-methylpiperazin-1-yl)pyridin-3-yl )-10,10-dimethyl-5,7-dioxo-61,62,63,64,65,66-hexahydro-11h-8-oxa-2(4,2)-thiazola-1(5,3)-indola -6(1,3)-

    2.3 Create Date
    2022-08-27
    3 Chemical and Physical Properties
    Molecular Weight 811.0 g/mol
    Molecular Formula C44H58N8O5S
    XLogP35.1
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count7
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area162
    Heavy Atom Count58
    Formal Charge0
    Complexity1470
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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