CAS Registry Number®
78919-26-3
CAS Name
Isoursodeoxycholic acid
Molecular Formula
C24H40O4
Molecular Mass
392.57
Other Names and Identifiers
InChI
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1
InChIKey
InChIKey=RUDATBOHQWOJDD-DNMBCGTGSA-N
SMILES
C[C@@]12[C@]([C@]3([C@@]([C@]4(C)[C@](C[C@@H]3O)(C[C@@H](O)CC4)[H])(CC1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H]
Canonical SMILES
O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
Other Names for this Substance
- Cholan-24-oic acid, 3,7-dihydroxy-, (3β,5β,7β)-
- (3β,5β,7β)-3,7-Dihydroxycholan-24-oic acid
- 3β,7β-Dihydroxy-5β-cholanoic acid
- 3β-Ursodeoxycholic acid
- Isoursodeoxycholic acid
- 3β,7β-Dihydroxy-5β-cholan-24-oic acid
- 3β,7β-Dihydroxy-5β-cholanic acid
Deleted or Replaced CAS Registry Numbers
121571-05-9
