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    Cholesteryl Acetate

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    $ API Ref.Price (USD/KG) : 47Xls

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    2D Structure
    Also known as: 1059-85-4, 5-cholesten-3-alpha-ol acetate, 3596sfa73e, [(3r,8s,9s,10r,13r,14s,17r)-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] acetate, Unii-3596sfa73e, Antimony(iii)oxide
    Molecular Formula
    C29H48O2
    Molecular Weight
    428.7  g/mol
    InChI Key
    XUGISPSHIFXEHZ-GPJXBBLFSA-N
    FDA UNII
    3596SFA73E
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
    2.1.2 InChI
    InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23-,24+,25-,26+,27+,28+,29-/m1/s1
    2.1.3 InChI Key
    XUGISPSHIFXEHZ-GPJXBBLFSA-N
    2.1.4 Canonical SMILES
    CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C
    2.1.5 Isomeric SMILES
    C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)OC(=O)C)C)C
    2.2 Other Identifiers
    2.2.1 UNII
    3596SFA73E
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1059-85-4

    2. 5-cholesten-3-alpha-ol Acetate

    3. 3596sfa73e

    4. [(3r,8s,9s,10r,13r,14s,17r)-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] Acetate

    5. Unii-3596sfa73e

    6. Antimony(iii)oxide

    7. 3alpha-acetoxycholest-5-ene

    8. Epicholesteryl Acetate

    9. 3alpha-acetoxycholesta-5-ene

    10. Schembl6300400

    11. 3.alpha.-acetylcholesterin

    12. Epicholesterol Acetate [mi]

    13. Zinc26255326

    14. Epicholesterol Acetate, (-)-

    15. 3.alpha.-acetoxycholest-5-ene

    16. Cholest-5-en-3-ol,acetate,(3a)-(9ci)

    17. Cholest-5-en-3-ol,acetate, (3a)- (9ci)

    18. Q27256446

    19. Cholest-5-en-3-ol, 3-acetate, (3.alpha.)-

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 428.7 g/mol
    Molecular Formula C29H48O2
    XLogP39.1
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count7
    Exact Mass428.365430770 g/mol
    Monoisotopic Mass428.365430770 g/mol
    Topological Polar Surface Area26.3 Ų
    Heavy Atom Count31
    Formal Charge0
    Complexity693
    Isotope Atom Count0
    Defined Atom Stereocenter Count8
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1