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24-Nor Ursodeoxycholic Acid

CAT: 0572-TRC-N865300-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-N865300-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
99697-24-2
Hazard Statement
May be harmful if swallowed.
Purity
>95% (HPLC)
Smiles
C[C@H](CC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Molecular Formula
C23 H38 O4
Molecular Weight
378.55
InChI
InChI=1S/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16-,17+,18+,19+,21+,22+,23-/m1/s1
Additionnal Information
IUPAC name: (3R)-3-[(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]butanoic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Norucholic Acid

norUrsodeoxycholic acid is under investigation in clinical trial NCT03872921 (Norursodeoxycholic Acid vs Placebo in PSC).

CAS Number99697-24-2
PubChem CID192254
IUPAC Name(3R)-3-[(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]butanoic acid
Molecular FormulaC23H38O4
Molecular Weight378.5
XLogP4.6
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count27
Formal Charge0
Complexity591
SMILES
C[C@H](CC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI
InChI=1S/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16-,17+,18+,19+,21+,22+,23-/m1/s1
InChIKey
QYYDXDSPYPOWRO-JHMCBHKWSA-N
Chemical Structure
2D Structure
2D structure of Norucholic Acid
CAS: 99697-24-2
CID: 192254
Formula: C23H38O4
MW: 378.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight378.5
XLogP34.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass378.27700969
Monoisotopic Mass378.27700969
Topological Polar Surface Area77.8 Ų
Heavy Atom Count27
Formal Charge0
Complexity591
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes