Vaccine Lab / Alfa Chemistry
Tauroursodeoxycholic acid

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Tauroursodeoxycholic acid

Catalog Number ACM14605222
CAS 14605-22-2
Structure
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
Molecular Weight 499.7
Molecular Formula C26H45NO6S
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
Purity 95%
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
Rotatable Bond Count 7
Topological Polar Surface Area 132 Ų
WGK Germany 2
Knowledge & Learning Case Study 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.

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