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    DM1-SMCC

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Smcc-dm1, 1228105-51-8, Smcc-dm1; dm1-smcc, Schembl20153009, Ex-a2653, Cs-6309
    Molecular Formula
    C51H66ClN5O16S
    Molecular Weight
    1072.6  g/mol
    InChI Key
    IADUWZMNTKHTIN-MLSWMBHTSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2,5-dioxopyrrolidin-1-yl) 4-[[3-[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
    2.1.2 InChI
    InChI=1S/C51H66ClN5O16S/c1-27-10-9-11-37(69-8)51(67)25-35(70-49(66)53-51)28(2)45-50(4,72-45)38(24-42(61)55(6)33-21-31(20-27)22-34(68-7)44(33)52)71-47(64)29(3)54(5)39(58)18-19-74-36-23-43(62)56(46(36)63)26-30-12-14-32(15-13-30)48(65)73-57-40(59)16-17-41(57)60/h9-11,21-22,28-30,32,35-38,45,67H,12-20,23-26H2,1-8H3,(H,53,66)/b11-9+,27-10+/t28-,29+,30?,32?,35+,36?,37-,38+,45+,50+,51+/m1/s1
    2.1.3 InChI Key
    IADUWZMNTKHTIN-MLSWMBHTSA-N
    2.1.4 Canonical SMILES
    CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CCSC5CC(=O)N(C5=O)CC6CCC(CC6)C(=O)ON7C(=O)CCC7=O)C)C)OC)(NC(=O)O2)O
    2.1.5 Isomeric SMILES
    C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCSC5CC(=O)N(C5=O)CC6CCC(CC6)C(=O)ON7C(=O)CCC7=O)C)\C)OC)(NC(=O)O2)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Smcc-dm1

    2. 1228105-51-8

    3. Smcc-dm1; Dm1-smcc

    4. Schembl20153009

    5. Ex-a2653

    6. Cs-6309

    7. Bp-28008

    8. Hy-101070

    9. 2,5-dioxopyrrolidin-1-yl 4-((3-((3-(((2s)-1-(((14s,16s,33s,2r,4r,10e,12z,14r)-86-chloro-14-hydroxy-85,14-dimethoxy-33,2,7,10-tetramethyl-12,6-dioxo-7-aza-1(6,4)-oxazinana-3(2,3)-oxirana-8(1,3)-benzenacyclotetradecaphane-10,12-dien-4-yl)oxy)-1-oxopropan-2-yl)(methyl)amino)-3-oxopropyl)thio)-2,5-dioxopyrrolidin-1-yl)methyl)cyclohexane-1-carboxylate

    2.3 Create Date
    2015-11-30
    3 Chemical and Physical Properties
    Molecular Weight 1072.6 g/mol
    Molecular Formula C51H66ClN5O16S
    XLogP32.1
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count17
    Rotatable Bond Count15
    Exact Mass1071.3913799 g/mol
    Monoisotopic Mass1071.3913799 g/mol
    Topological Polar Surface Area283 Ų
    Heavy Atom Count74
    Formal Charge0
    Complexity2250
    Isotope Atom Count0
    Defined Atom Stereocenter Count8
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count2
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1