Cas no 102044-28-0 (Cholane-24-carboxylicacid, 3,7-dihydroxy-, (3a,5b,7b)- (9CI))

Cholane-24-carboxylicacid, 3,7-dihydroxy-, (3a,5b,7b)- (9CI) structure
102044-28-0 structure
Product Name:Cholane-24-carboxylicacid, 3,7-dihydroxy-, (3a,5b,7b)- (9CI)
CAS No:102044-28-0
MF:C25H42O4
MW:406.598588466644
CID:186746
PubChem ID:128009
Update Time:2025-04-19

Cholane-24-carboxylicacid, 3,7-dihydroxy-, (3a,5b,7b)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • Cholane-24-carboxylicacid, 3,7-dihydroxy-, (3a,5b,7b)- (9CI)
    • homoursodeoxycholic acid
    • (5R)-5-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid (non-preferred name)
    • Cholane-24-carboxylic acid, 3,7-dihydroxy-, (3alpha,5beta,7beta)-
    • HUDCA
    • 102044-28-0
    • (5R)-5-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid
    • SCHEMBL22572510
    • 24-homo-3alpha,7beta-dihydroxy-5beta-cholan-25-oic acid
    • LMST04070033
    • Inchi： 1S/C25H42O4/c1-15(5-4-6-22(28)29)18-7-8-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,4-14H2,1-3H3,(H,28,29)/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1
    • InChI Key： ZKKGBMOMGYRROF-ZQMFMVRBSA-N
    • SMILES： O[C@H]1C[C@@H]2C[C@@H](CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(=O)O)CC[C@H]3[C@@H]21)O

Computed Properties

  • Exact Mass: 406.30846
  • Monoisotopic Mass: 406.30830982g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 29
  • Rotatable Bond Count: 5
  • Complexity: 620
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 10
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 5.5
  • Topological Polar Surface Area: 77.8?2

Experimental Properties

  • PSA: 77.76

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