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    Coleneuramide

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Mcc-257, Coleneuramide [usan], G2d52t65lr, 204200-47-5, Coleneuramide (usan), Coleneuramide [usan:inn]
    Molecular Formula
    C39H68N2O8
    Molecular Weight
    693.0  g/mol
    InChI Key
    CHMRTBYTCBDIRG-JQZMMWJVSA-N
    FDA UNII
    G2D52T65LR
    Coleneuramide is under investigation in clinical trial NCT00307749 (Safety and Efficacy of MCC-257 in the Treatment of Diabetic Polyneuropathy).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R,4S,5R,6R)-5-acetamido-N-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide
    2.1.2 InChI
    InChI=1S/C39H68N2O8/c1-22(2)9-8-10-23(3)28-13-14-29-27-12-11-25-19-26(15-17-37(25,5)30(27)16-18-38(28,29)6)41-36(47)39(48-7)20-31(44)33(40-24(4)43)35(49-39)34(46)32(45)21-42/h22-23,25-35,42,44-46H,8-21H2,1-7H3,(H,40,43)(H,41,47)/t23-,25+,26-,27+,28-,29+,30+,31+,32-,33-,34-,35-,37+,38-,39-/m1/s1
    2.1.3 InChI Key
    CHMRTBYTCBDIRG-JQZMMWJVSA-N
    2.1.4 Canonical SMILES
    CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)NC(=O)C5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)OC)C)C
    2.1.5 Isomeric SMILES
    C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)NC(=O)[C@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)OC)C)C
    2.2 Other Identifiers
    2.2.1 UNII
    G2D52T65LR
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Mcc-257

    2.3.2 Depositor-Supplied Synonyms

    1. Mcc-257

    2. Coleneuramide [usan]

    3. G2d52t65lr

    4. 204200-47-5

    5. Coleneuramide (usan)

    6. Coleneuramide [usan:inn]

    7. Unii-g2d52t65lr

    8. Coleneuramide [inn]

    9. Coleneuramide [who-dd]

    10. Schembl4061659

    11. Chembl2105634

    12. Db14932

    13. D09404

    14. Q27278653

    15. Alpha-neuraminamide, N5-acetyl-n1-((3alpha,5alpha)-cholestan-3-yl)-2-o-methyl-

    16. .alpha.-neuraminamide, N(sup 5)-acetyl-n(sup 1)-((3.alpha.,5.alpha.)-cholestan-3-yl)-2-o-methyl-

    17. 5-acetamido-n-(5.alpha.-cholestan-3.alpha.-yl)-3,5-dideoxy-2-o-methyl-d-glycero-.alpha.-d-galacto-non-2-ulopyranosonamide

    18. 5-acetamido-n-(5alpha-cholestan-3alpha-yl)-3,5-dideoxy-2-o-methyl-d-glycero-alpha-d-galacto-non-2-ulopyranosonamide

    2.4 Create Date
    2010-07-01
    3 Chemical and Physical Properties
    Molecular Weight 693.0 g/mol
    Molecular Formula C39H68N2O8
    XLogP36.6
    Hydrogen Bond Donor Count6
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count12
    Exact Mass692.49756713 g/mol
    Monoisotopic Mass692.49756713 g/mol
    Topological Polar Surface Area158 Ų
    Heavy Atom Count49
    Formal Charge0
    Complexity1150
    Isotope Atom Count0
    Defined Atom Stereocenter Count15
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1