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  • [Synonyms]
    Sulfurmycin F
    1-Naphthacenecarboxylic acid, 1,2,3,4,6,11-hexahydro-2,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-4-((2,3,6-trideoxy-4-O-(2,6-dideoxy-4-O-((2S-(2alpha,5beta,6beta))-tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-L-lyxo-hexopyranos yl)oxy)-, methyl ester, (1R-(1alpha,2beta,4beta))-
    83829-33-8

    [Structure]

    [ Properties Computed from Structure]
    Molecular Weight841.8939 [g/mol]
    Molecular FormulaC43H55NO16
    XLogP1.5
    H-Bond Donor5
    H-Bond Acceptor17
    Rotatable Bond Count11
    Tautomer Count228
    Exact Mass841.352085
    MonoIsotopic Mass841.352085
    Topological Polar Surface Area237
    Heavy Atom Count60
    Formal Charge0
    Complexity1580
    Isotope Atom Count0
    Defined Atom StereoCenter Count14
    Undefined Atom StereoCenter Count0
    Defined Bond StereoCenter Count0
    Undefined Bond StereoCenter Count0
    Covalently-Bonded Unit Count1

    [ Descriptors Computed from Structure]
    IUPAC Name: methyl
    (1R,2S,4S)-4-[(2R,4S,5S,6S)-4-dimethylamino-5-[(2S,4S,5S,
    6S)-4-hydroxy-5-[(2S,5S,
    6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-
    2-yl]oxy-2,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-3,
    4-dihydro-1H-tetracene-1-carboxylate
    Canonical SMILES: CC1C(CCC(O1)OC2C(OC(CC2O)OC3C(OC(CC3N(C)C)OC4CC(C(C5=C4C(=C6C(=C5)C(=O)
    C7=C(C6=O)C(=CC=C7)O)O)C(=O)OC)(CC(=O)C)O)C)C)O
    Isomeric SMILES: C[C@H]1[C@H](CC[C@@H](O1)O[C@@H]2[C@@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@@H]
    (O[C@H](C[C@@H]3N(C)C)O[C@H]4C[C@@]([C@@H](C5=C4C(=C6C(=C5)C(=O)C7=C(C6=
    O)C(=CC=C7)O)O)C(=O)OC)(CC(=O)C)O)C)C)O
    InChI: InChI=1/C43H55NO16/c1-18(45)16-43(53)17-29(34-23(36(43)42(52)54-7)13-24-
    35(39(34)51)38(50)33-22(37(24)49)9-8-10-27(33)47)58-31-14-25(44(5)6)40
    (20(3)56-31)60-32-15-28(48)41(21(4)57-32)59-30-12-11-26(46)19(2)55-30/
    h8-10,13,19-21,25-26,28-32,36,40-41,46-48,51,53H,11-12,14-17H2,
    1-7H3/t19-,20-,21-,25-,26-,28-,29-,30-,31-,32-,36-,40+,41+,43+/m0/s1



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