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    Technical details about Seocalcitol, learn more about the structure, uses, toxicity, action, side effects and more

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    Seocalcitol

    ACTIVE PHARMA INGREDIENTS

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    2D Structure
    Also known as: Schembl3790, 134404-52-7, Ncgc00378634-01
    Molecular Formula
    C30H46O3
    Molecular Weight
    454.7  g/mol
    InChI Key
    LVLLALCJVJNGQQ-VCEWRGPYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
    2.1.2 InChI
    InChI=1S/C30H46O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h8-9,11,13-14,18,21,25-28,31-33H,4,6-7,10,12,15-17,19-20H2,1-3,5H3/b11-8+,18-9+,23-13+,24-14+/t21-,25-,26-,27+,28+,29-/m1/s1
    2.1.3 InChI Key
    LVLLALCJVJNGQQ-VCEWRGPYSA-N
    2.1.4 Canonical SMILES
    CCC(CC)(C=CC=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)O
    2.1.5 Isomeric SMILES
    CCC(CC)(/C=C/C=C/[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C\3/C[C@H](C[C@@H](C3=C)O)O)C)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Schembl3790

    2. 134404-52-7

    3. Ncgc00378634-01

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 454.7 g/mol
    Molecular Formula C30H46O3
    XLogP35.8
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count7
    Exact Mass454.34469533 g/mol
    Monoisotopic Mass454.34469533 g/mol
    Topological Polar Surface Area60.7 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity812
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count4
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1