Sodium taurodeoxycholate
Properties
- Molecular formula
- C26H44NNaO6S
- Molar mass
- 521.69 g/mol
- Exact mass
- 521.2787 Da
- Melting point
- 171–175 °C
- logP
- 3.86Crippen estimate
- Polar surface area
- 127.4 Ų
- H-bond donors / acceptors
- 4 / 5
- Rotatable bonds
- 7
- Stereocentres
- R, R, S, R, R, R, S, S, S, Rin SMILES atom order
Hazards
No GHS classification is on file for this compound. That is not evidence that it is harmless.
Identifiers
CAS number
1180-95-6SMILES
C[C@H](CCC(=O)NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.[Na+]InChI
The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.
Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
9 names
- Ethanesulfonic acid, 2-[[(3α,5β,12α)-3,12-dihydroxy-24-oxocholan-24-yl]amino]-, monosodium salt
- Taurine, N-(3α,12α-dihydroxy-5β-cholan-24-oyl)-, monosodium salt
- Taurodeoxycholic acid sodium salt
- Cholane, ethanesulfonic acid deriv.
- Taurodeoxycholate sodium
- Sodium 3α,12α-dihydroxy-5β-cholanoyltaurate
- STDC
- Sodium taurodesoxycholate
- Sodium deoxytaurocholate
Work with Sodium taurodeoxycholate
Stereoisomers, salts and isotopologues
The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.
Similar compounds
Sodium taurocholate145-42-680 % similar
Sodium taurocholate monohydrate345909-26-477 % similar
Tauroglycocholic acid, sodium salt11006-55-676 % similar
Sodium glycotaurocholate41945-48-676 % similar
Sodium glycodeoxycholate16409-34-074 % similar
Tauroursodeoxycholic acid sodium salt35807-85-370 % similar
Chenyl taurine sodium6009-98-970 % similar
Sodium deoxycholate302-95-468 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.