Sodium deoxycholate

• Catalog Number: ACM302954
• Product Name: Sodium deoxycholate
• CAS: 302-95-4
• Category: Heterocyclic Organic Compound
• Synonyms: Deoxycholic acid sodium
• IUPAC Name: Sodium;(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]pentanoate
• Molecular Weight: 414.6
• Molecular Formula: C24H39NaO4
• Canonical SMILES: CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.[Na+]
• InChI: InChI=1S/C24H40O4.Na/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3;/h14-21,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-;/m1./s1
• InChI Key: FHHPUSMSKHSNKW-SMOYURAASA-M
• Melting Point: 357-365 °C
• Complexity: 612
• Covalently-Bonded Unit Count: 2
• Defined Atom Stereocenter Count: 10
• Exact Mass: 414.274604
• Hazard Statements: Xn
• Heavy Atom Count: 29
• Hydrogen Bond Acceptor Count: 4
• Hydrogen Bond Donor Count: 2
• Isomeric SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
• Monoisotopic Mass: 414.274604
• Physical State: Powder
• Rotatable Bond Count: 4
• Safety Description: 22
• Supplemental Hazard Statements: H315-H319-H335-H302
• Symbol: GHS07
• Topological Polar Surface Area: 80.6 Ų

Custom Q&A

What is the molecular formula of Sodium deoxycholate?

The molecular formula of Sodium deoxycholate is C24H39NaO4.

What is the molecular weight of Sodium deoxycholate?

The molecular weight of Sodium deoxycholate is 414.6 g/mol.

What is Sodium deoxycholate commonly used for?

Sodium deoxycholate is commonly used as a choleretic and detergent.

What is the IUPAC Name of Sodium deoxycholate?

The IUPAC Name of Sodium deoxycholate is sodium;(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]pentanoate.

What is the InChIKey of Sodium deoxycholate?

The InChIKey of Sodium deoxycholate is FHHPUSMSKHSNKW-SMOYURAASA-M.

What is the canonical SMILES of Sodium deoxycholate?

The canonical SMILES of Sodium deoxycholate is CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.[Na+].

What is the CAS number of Sodium deoxycholate?

The CAS number of Sodium deoxycholate is 302-95-4.

What are some synonyms for Sodium deoxycholate?

Some synonyms for Sodium deoxycholate include Deoxycholic acid sodium salt and Sodium desoxycholate.

What are some related CAS numbers for Sodium deoxycholate?

Related CAS numbers for Sodium deoxycholate include 83-44-3 (Parent) and 145224-92-6.

What is the ChEMBL ID of Sodium deoxycholate?

The ChEMBL ID of Sodium deoxycholate is CHEMBL1365278.