Please Wait
Applying Filters...
menu
    • menu
    Athena Pharmaceutiques is a Partner of Choice for Drug Delivery & Life Cycle Management.

    Virtual Booth

    Contact Supplier

    Kikkoman Biochemifa Company advances global health and safety through precision-driven innovation in biotech and food testing.

    Virtual Booth

    Contact Supplier

    Rusan Pharma: Over 30 years of specializing in the treatment of Addiction and Pain Management.

    Virtual Booth

    Contact Supplier

    TransoPharm USA works in the Sourcing and Management of Active Pharmaceutical Ingredients.

    Virtual Booth

    Contact Supplier

    Moehs Group, a reference company in the production of pharmaceutical active ingredients.

    Virtual Booth

    Contact Supplier

    pharmacompass-2-m-2025-10-20

    Virtual Booth

    An Enquiry

    Menu

    Seocalcitol

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

    Filters

    clear-filterReset all filters
    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