Chenodeoxycholic Acid

• CAS: 474-25-9
• Catalog Number: ACM474259
• Category: Steroidal Compounds
• Molecular Weight: 392.57
• Molecular Formula: C24H40O4
• Synonyms: Deoxychenocholic acid
• IUPAC Name: (4R)-4-[(3R,5S,7R,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]pentanoic acid
• Canonical SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
• InChI: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
• InChI Key: RUDATBOHQWOJDD-BSWAIDMHSA-N
• Boiling Point: 437.26 °C
• Melting Point: 165-167 °C(lit.)
• Flash Point: 9 °C
• Density: 0.9985 g/cm³
• Solubility: Practically insoluble in water
• Appearance: White to off-white powder
• Storage: Room temperature
• Complexity: 605
• Covalently-Bonded Unit Count: 1
• Defined Atom Stereocenter Count: 10
• EC Number: 207-481-8
• Exact Mass: 392.29265975
• Formal Charge: 0
• Hazard Statements: Xn:Harmful
• Heavy Atom Count: 28
• Hydrogen Bond Acceptor Count: 4
• Hydrogen Bond Donor Count: 3
• Isomeric SMILES: C[C@H](CCC(=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
• MDL Number: MFCD00064142
• Monoisotopic Mass: 392.29265975
• Physical State: Powder
• Refractive Index: 1.4460
• Rotatable Bond Count: 4
• Safety Description: S36/37-S45
• Shipping: Gel pack
• Storage Conditions: -20 °C
• Topological Polar Surface Area: 77.8 Ų
• WGK Germany: 2
• XLogP3-AA: 4.9

Custom Q&A

What is the PubChem CID for Chenodeoxycholic acid?

The PubChem CID for Chenodeoxycholic acid is 10133.

What is the molecular formula of Chenodeoxycholic acid?

The molecular formula of Chenodeoxycholic acid is C24H40O4.

What is the molecular weight of Chenodeoxycholic acid?

The molecular weight of Chenodeoxycholic acid is 392.6 g/mol.

What is the IUPAC name of Chenodeoxycholic acid?

The IUPAC name of Chenodeoxycholic acid is (4R)-4-[(3R,5S,7R,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]pentanoic acid.

What are the synonyms for Chenodeoxycholic acid?

The synonyms for Chenodeoxycholic acid include Chenodiol, 474-25-9, Chenix, and Chenic acid.

What is the InChIKey of Chenodeoxycholic acid?

The InChIKey of Chenodeoxycholic acid is RUDATBOHQWOJDD-BSWAIDMHSA-N.

What is the CAS number of Chenodeoxycholic acid?

The CAS number of Chenodeoxycholic acid is 474-25-9.

What is the EC number of Chenodeoxycholic acid?

The EC number of Chenodeoxycholic acid is 207-481-8.

What is the ChEMBL ID of Chenodeoxycholic acid?

The ChEMBL ID of Chenodeoxycholic acid is CHEMBL240597.

What is the Wikipedia page for Chenodeoxycholic acid?

The Wikipedia page for Chenodeoxycholic acid is "Chenodeoxycholic acid".