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    CAS 119665-62-2 manufacturers and suppliers on PharmaCompass

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    CAS 119665-62-2

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    CAS 119665-62-2
    Also known as: Akos025402359, Ac-8371
    Molecular Formula
    C49H96N2O14Si2
    Molecular Weight
    993.5  g/mol
    InChI Key
    SFTHBPKNOPSKEE-JNZBUZBNSA-N
    1 2D Structure

    CAS 119665-62-2

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(3S,4R,6S)-4-(dimethylamino)-6-methyl-3-trimethylsilyloxyoxan-2-yl]oxy-10-(2-ethoxypropan-2-yloxyimino)-14-ethyl-12,13-dihydroxy-7-methoxy-4-[(4R,5S,6S)-4-methoxy-4,6-dimethyl-5-trimethylsilyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
    2.1.2 InChI
    InChI=1S/C49H96N2O14Si2/c1-24-36-49(13,54)41(52)31(5)38(50-65-46(9,10)57-25-2)29(3)27-47(11,55-16)42(62-45-40(63-66(18,19)20)35(51(14)15)26-30(4)58-45)32(6)39(33(7)44(53)60-36)61-37-28-48(12,56-17)43(34(8)59-37)64-67(21,22)23/h29-37,39-43,45,52,54H,24-28H2,1-23H3/b50-38+/t29-,30+,31+,32+,33-,34+,35-,36-,37?,39+,40+,41-,42-,43+,45?,47-,48-,49-/m1/s1
    2.1.3 InChI Key
    SFTHBPKNOPSKEE-JNZBUZBNSA-N
    2.1.4 Canonical SMILES
    CCC1C(C(C(C(=NOC(C)(C)OCC)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O[Si](C)(C)C)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O[Si](C)(C)C)(C)OC)C)C)O)(C)O
    2.1.5 Isomeric SMILES
    CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OC(C)(C)OCC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC2C[C@@]([C@H]([C@@H](O2)C)O[Si](C)(C)C)(C)OC)C)OC3[C@H]([C@@H](C[C@@H](O3)C)N(C)C)O[Si](C)(C)C)(C)OC)C)C)O)(C)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Akos025402359

    2. Ac-8371

    2.3 Create Date
    2010-05-14
    3 Chemical and Physical Properties
    Molecular Weight 993.5 g/mol
    Molecular Formula C49H96N2O14Si2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count16
    Rotatable Bond Count16
    Exact Mass992.64000881 g/mol
    Monoisotopic Mass992.64000881 g/mol
    Topological Polar Surface Area175 Ų
    Heavy Atom Count67
    Formal Charge0
    Complexity1600
    Isotope Atom Count0
    Defined Atom Stereocenter Count16
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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