obeticholic acid

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 107
Total Number of Articles : 218
PubChem 447715
Molecular Formula

C26H44O4

SMILES

CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCC(=O)O)C)C)O

InChI

InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1

synonyms
  • Obeticholic acid
  • 459789-99-2
  • 6-ECDCA
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Properties
Property Value
MW 420.6 g/mol
HBD 3
HBA 4
Rotatable Bond Count 5
Exact Mass 420.32395988 g/mol
Monoisotopic Mass 420.32395988 g/mol
Heavy Atom Count 30
Isotope Atom Count 0
Atom Stereo Count 11
Covalent Unit Count 1
Complexity 649
xlogp 5.7
Topological Polar Surface Area 77.8