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    Candeptin

    ACTIVE PHARMA INGREDIENTS

    FINISHED DOSAGE FORMULATIONS

    PharmaCompass
    Xls

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    2D Structure
    Also known as:
    Molecular Formula
    C59H84N2O18
    Molecular Weight
    1109.3  g/mol
    InChI Key
    OPGSFDUODIJJGF-OPBPSKILSA-N
    (23E,25E,27E,29E,31E,33E,35E)-22-{[(2R,4R,5S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-38-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-10,12,14,18,20-pentahydroxy-37-methyl-2,4,8,16-tetraoxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylic acid is a natural product found in Streptomyces albidoflavus, Streptomyces griseus, and Streptomyces levoris with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (23E,25E,27E,29E,31E,33E,35E)-22-[(2R,4R,5S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-38-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-10,12,14,18,20-pentahydroxy-37-methyl-2,4,8,16-tetraoxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylic acid
    2.1.2 InChI
    InChI=1S/C59H84N2O18/c1-35-18-15-13-11-9-7-5-6-8-10-12-14-16-21-47(78-59-56(74)54(61)55(73)38(4)77-59)33-51(71)53(58(75)76)50(70)31-46(67)30-45(66)29-44(65)28-43(64)27-41(62)19-17-20-42(63)32-52(72)79-57(35)37(3)26-36(2)48(68)34-49(69)39-22-24-40(60)25-23-39/h5-16,18,21-25,35-38,43-45,47-48,50-51,53-57,59,64-66,68,70-71,73-74H,17,19-20,26-34,60-61H2,1-4H3,(H,75,76)/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,21-16+/t35?,36?,37?,38?,43?,44?,45?,47?,48?,50?,51?,53?,54-,55-,56?,57?,59+/m1/s1
    2.1.3 InChI Key
    OPGSFDUODIJJGF-OPBPSKILSA-N
    2.1.4 Canonical SMILES
    CC1C=CC=CC=CC=CC=CC=CC=CC(CC(C(C(CC(=O)CC(CC(CC(CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(CC(=O)C2=CC=C(C=C2)N)O)O)O)O)O)C(=O)O)O)OC3C(C(C(C(O3)C)O)N)O
    2.1.5 Isomeric SMILES
    CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(CC(C(C(CC(=O)CC(CC(CC(CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(CC(=O)C2=CC=C(C=C2)N)O)O)O)O)O)C(=O)O)O)O[C@H]3C([C@@H]([C@@H](C(O3)C)O)N)O
    2.2 Create Date
    2008-07-09
    3 Chemical and Physical Properties
    Molecular Weight 1109.3 g/mol
    Molecular Formula C59H84N2O18
    XLogP31.8
    Hydrogen Bond Donor Count11
    Hydrogen Bond Acceptor Count20
    Rotatable Bond Count10
    Exact Mass1108.57191383 g/mol
    Monoisotopic Mass1108.57191383 g/mol
    Topological Polar Surface Area364 Ų
    Heavy Atom Count79
    Formal Charge0
    Complexity2130
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count14
    Defined Bond Stereocenter Count7
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1