Cas no 2464-18-8 (Allocholic acid)

Allocholic acid structure
Allocholic acid structure
Product Name:Allocholic acid
CAS No:2464-18-8
MF:C24H40O5
MW:408.57140827179
CID:278177
PubChem ID:160636
Update Time:2025-04-19

Allocholic acid Chemical and Physical Properties

Names and Identifiers

    • Cholan-24-oic acid,3,7,12-trihydroxy-, (3a,5a,7a,12a)-
    • Allocholic Acid
    • (3alpha,5alpha,7alpha,12alpha)-3,7,12-trihydroxycholan-24-oic acid
    • 3alpha,7alpha,12alpha-Trihydroxy-5alpha-cholan-24-oic acid
    • Cholan-24-oic acid, 3,7,12-trihydroxy-, (3alpha,5alpha,7alpha,12alpha)-
    • 3alpha,7alpha,12alpha-Trihydroxy-5alpha-cholanoic acid
    • 5alpha-Allocholic acid
    • 5alpha-Cholic acid
    • NPLC 0115
    • (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
    • 5a-Allocholic acid
    • 3a,7a,12a-trihydroxy-(5a)-cholan-24-oate
    • DTXSID60859117
    • LMST04010092
    • MS-27027
    • CS-0103175
    • 3-alpha,7-alpha,12-alpha-Trihydroxy-5-alpha-cholanoic Acid
    • 3a,7a,12a-trihydroxy-5a-cholan-24-oate
    • NS00120395
    • MFCD28359001
    • SCHEMBL288659
    • 5a-Cholate
    • 2464-18-8
    • C17737
    • HY-125934
    • 5a-Allocholate
    • 5a-cholic acid
    • 3,7,12-trihydroxy-(3alpha,5alpha,7alpha,12alpha)-cholan-24-oic acid
    • CHEBI:81308
    • AC-33240
    • Q27155245
    • CAA87663
    • 3a,7a,12a-trihydroxy-5a-cholan-24-oic acid
    • 3a,7a,12a-trihydroxy-(5a)-cholan-24-oic acid
    • 3,7,12-trihydroxy-(3alpha,5alpha,7alpha,12alpha)-cholan-24-oate
    • 3a,7a,12a-trihydroxy-5a-cholanoic acid
    • AKOS032949627
    • DA-50341
    • (3a,5a,7a,12a)-3,7,12-Trihydroxycholan-24-Oic acid
    • (3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholan-24-Oate
    • 3a,7a,12a-Trihydroxy-5a-cholanoate
    • (3a,5b,7a,12a)-3,7,12-Trihydroxycholan-24-Oic acid
    • 3a,7a,12a-Trihydroxycholanate
    • 3a,7a,12a-Trihydroxy-5b-cholan-24-oic acid
    • (3a,5a,7a,12a)-3,7,12-Trihydroxycholan-24-Oate
    • 3 alpha,7 alpha,12 alpha-trihydroxy-5 alpha-cholan-24-oic acid
    • (3a,5b,7a,12a)-3,7,12-Trihydroxycholan-24-Oate
    • (4R)-4-((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-17-yl)pentanoic acid
    • 3alpha,7alpha,12alpha-Trihydroxy-5alpha-cholanoate
    • G14430
    • 3a,7a,12a-Trihydroxy-5b-cholan-24-oate
    • 3a,7a,12a-Trihydroxycholanic acid
    • 3-a,7-a,12-a-Trihydroxy-5-a-cholanoic Acid; 5a-Cholic Acid;
    • Allocholic acid
    • Inchi： 1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
    • InChI Key： BHQCQFFYRZLCQQ-PGHAKIONSA-N
    • SMILES： O[C@H]1C[C@@H]2[C@@]3(C)CC[C@H](C[C@@H]3C[C@H]([C@H]2[C@@H]2CC[C@H]([C@H](C)CCC(=O)O)[C@]21C)O)O

Computed Properties

  • Exact Mass: 408.287574
  • Monoisotopic Mass: 408.287574
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 29
  • Rotatable Bond Count: 4
  • Complexity: 637
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 11
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 3.6
  • Topological Polar Surface Area: 98

Experimental Properties

  • Color/Form: No data available
  • Density: 1.184±0.06 g/cm3 (20 oC 760 Torr),
  • Melting Point: 238-240 oC
  • Boiling Point: 583.9°C at 760 mmHg
  • Flash Point: 321°C
  • Refractive Index: 1.558
  • Solubility: Almost insoluble (0.027 g/l) (25 o C),
  • PSA: 97.99000
  • LogP: 3.44870
  • Vapor Pressure: 0.0±3.7 mmHg at 25°C

Allocholic acid Security Information

Allocholic acid Pricemore >>

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