Cas no 5399-41-7 (3.β.-hydroxy-7,11-dioxo-4,4,14-trimethyl-5.α.-cholan-24-oic Acid)

3.β.-hydroxy-7,11-dioxo-4,4,14-trimethyl-5.α.-cholan-24-oic Acid structure
5399-41-7 structure
Product Name:3.β.-hydroxy-7,11-dioxo-4,4,14-trimethyl-5.α.-cholan-24-oic Acid
CAS No:5399-41-7
MF:C27H42O5
MW:446.619389057159
CID:1587194
PubChem ID:219835
Update Time:2025-04-21

3.β.-hydroxy-7,11-dioxo-4,4,14-trimethyl-5.α.-cholan-24-oic Acid Chemical and Physical Properties

Names and Identifiers

    • 3.β.-hydroxy-7,11-dioxo-4,4,14-trimethyl-5.α.-cholan-24-oic Acid
    • AC1Q5CHZ
    • 25-Norcholesterol, 25-oxo-
    • AGN-PC-00HTJV
    • AR-1G9772
    • (3aR)-2t-Hydroxy-3.3.5at.5bc.12bt-pentamethyl-10c-isopropenyl-(3arH.10acH.10btH.12acH)-octadecahydro-7H-dicyclopenta[a.i]phenanthren-dicarbonsaeure-(1c.7at)
    • 6-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl)heptan-2-one
    • 25-keto-27-norcholesterol
    • ceanothic acid
    • CTK2H9968
    • AC1L68WG
    • AC1Q5CHZ; 25-Norcholesterol, 25-oxo-; AGN-PC-00HTJV; AR-1G9772; (3aR)-2t-Hydroxy-3.3.5at.5bc.12bt-pentamethyl-10c-isopropenyl-(3arH.10acH.10btH.12acH)-octadecahydro-7H-dicyclopenta[a.i]phenanthren-dicarbonsaeure-(1c.7at); 6-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl)heptan-2-one; 25-keto-27-norcholesterol; ceanothic acid; CTK2H9968; AC1L68WG;
    • MLS000736483
    • (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,5,6,8,9,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
    • CHEMBL1993798
    • NCI1614
    • (R)-4-((3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-7,11-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
    • NSC-1614
    • CHEBI:184151
    • DTXSID90968807
    • NSC71292
    • NCI60_001200
    • 3.BETA.-HYDROXY-7,4,14-TRIMETHYL-5.ALPHA.-CHOLAN-24-OIC ACID
    • 5399-41-7
    • NCIStruc1_001082
    • NSC-71292
    • NCIStruc2_001088
    • 3I(2)-Hydroxy-4,4,14-trimethyl-7,11-dioxo-5I+/--cholan-24-oic acid
    • NSC1614
    • Inchi： 1S/C27H42O5/c1-15(7-8-21(31)32)16-9-12-26(5)23-17(28)13-19-24(2,3)20(30)10-11-25(19,4)22(23)18(29)14-27(16,26)6/h15-16,19-20,22-23,30H,7-14H2,1-6H3,(H,31,32)/t15-,16-,19+,20+,22+,23-,25+,26+,27-/m1/s1
    • InChI Key： DFWCSGAJNBBVMR-JYHUSGTRSA-N
    • SMILES： O=C1C[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@]2(C)[C@@H]2C(C[C@H]3C(C)(C)[C@H](CC[C@]3(C)[C@H]21)O)=O

Computed Properties

  • Exact Mass: 446.30336
  • Monoisotopic Mass: 446.303
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 32
  • Rotatable Bond Count: 4
  • Complexity: 832
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 9
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 4.2
  • Topological Polar Surface Area: 91.7?2

Experimental Properties

  • Density: 1.124
  • Boiling Point: 584.9°C at 760 mmHg
  • Flash Point: 321.6°C
  • Refractive Index: 1.527
  • PSA: 91.67
  • LogP: 4.89130

3.β.-hydroxy-7,11-dioxo-4,4,14-trimethyl-5.α.-cholan-24-oic Acid Related Literature

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