Taurochenodeoxycholic acid sodium

C26H45NNaO6S — CID 6331433

About Taurochenodeoxycholic acid sodium

Taurochenodeoxycholic acid sodium (PubChem CID 6331433) has the molecular formula C26H45NNaO6S and a molecular weight of 522.70 g/mol.

Molecular Properties

• Compound Name: Taurochenodeoxycholic acid sodium
• PubChem CID: 6331433
• Molecular Formula: C26H45NNaO6S
• Molecular Weight: 522.70 g/mol
• Exact Mass: 522.29
• IUPAC Name: —
• SMILES: C[C@H](CCC(=O)NCCS(=O)(=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.[Na]
• InChI: InChI=1S/C26H45NO6S.Na/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
• InChIKey: YLKNZYXYRSHQRW-HLEJRKHJSA-N
• XLogP: 3.02
• TPSA: 123.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.70
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Taurochenodeoxycholic acid sodium?

The IUPAC name of Taurochenodeoxycholic acid sodium (CID 6331433) is not available.

What is the SMILES notation for Taurochenodeoxycholic acid sodium?

The canonical SMILES for Taurochenodeoxycholic acid sodium is C[C@H](CCC(=O)NCCS(=O)(=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.[Na].

What is the InChIKey of Taurochenodeoxycholic acid sodium?

The InChIKey is YLKNZYXYRSHQRW-HLEJRKHJSA-N. The full InChI is InChI=1S/C26H45NO6S.Na/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 are the key properties of Taurochenodeoxycholic acid sodium?

Taurochenodeoxycholic acid sodium has a molecular weight of 522.70 g/mol, XLogP of 3.02, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Taurochenodeoxycholic acid sodium is sourced from PubChem (CID 6331433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).