Tauroursodeoxycholic acid

• CAS: 14605-22-2
• Catalog Number: ACM14605222
• Category: Steroidal Compounds
• Molecular Weight: 499.7
• Molecular Formula: C26H45NO6S
• Synonyms: TUDCA Soduim salt
• IUPAC Name: 2-[[(4R)-4-[(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]pentanoyl]amino]ethanesulfonic acid
• Canonical SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
• InChI: InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
• InChI Key: BHTRKEVKTKCXOH-LBSADWJPSA-N
• Boiling Point: 496.4ºC at 760mmHg
• Melting Point: 173-175 °C
• Flash Point: 214.2 °C
• Density: 1.216±0.06 g/cm³
• Appearance: White solid
• Storage: 15-30 °C
• Complexity: 858
• Covalently-Bonded Unit Count: 1
• Defined Atom Stereocenter Count: 10
• Exact Mass: 499.29675933
• Heavy Atom Count: 34
• Hydrogen Bond Acceptor Count: 6
• Hydrogen Bond Donor Count: 4
• Isomeric SMILES: C[C@H](CCC(=O)NCCS(=O)(=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
• Monoisotopic Mass: 499.29675933
• pKa: 1.42±0.50(Predicted)
• Rotatable Bond Count: 7
• Safety Description: 22-24/25
• Topological Polar Surface Area: 132 Ų
• WGK Germany: 2

Custom Q&A

What is the molecular formula of tauroursodeoxycholic acid?

The molecular formula of tauroursodeoxycholic acid is C26H45NO6S.

What is the molecular weight of tauroursodeoxycholic acid?

The molecular weight of tauroursodeoxycholic acid is 499.7 g/mol.

What is the PubChem CID of tauroursodeoxycholic acid?

The PubChem CID of tauroursodeoxycholic acid is 9848818.

What is the IUPAC name of tauroursodeoxycholic acid?

The IUPAC name of tauroursodeoxycholic acid is 2-[[(4R)-4-[(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]pentanoyl]amino]ethanesulfonic acid.

What is the InChI of tauroursodeoxycholic acid?

The InChI of tauroursodeoxycholic acid is InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1.

What is the Canonical SMILES of tauroursodeoxycholic acid?

The Canonical SMILES of tauroursodeoxycholic acid is CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C.

What is the CAS number of tauroursodeoxycholic acid?

The CAS number of tauroursodeoxycholic acid is 14605-22-2.

What is the UNII of tauroursodeoxycholic acid?

The UNII of tauroursodeoxycholic acid is 60EUX8MN5X.

What is the ChEMBL ID of tauroursodeoxycholic acid?

The ChEMBL ID of tauroursodeoxycholic acid is CHEMBL272427.

Is tauroursodeoxycholic acid a natural product found in Homo sapiens?

Yes, tauroursodeoxycholic acid is a natural product found in Homo sapiens.