Lithocholic Acid

• CAS: 434-13-9
• Catalog Number: ACM434139
• Category: Steroidal Compounds
• Molecular Weight: 376.57
• Molecular Formula: C24H40O3
• Description: A cholic acid derivative as TGR5 modulator. Found in ox bile, human bile, rabbit bile, and in ox and pig gallstones.
• Synonyms: 3α-Hydroxy-5β-cholanic acid
• IUPAC Name: (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-Hydroxy-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(CCC3C2CCC4C3(CCC(C4)O)C)C
• InChI: InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
• InChI Key: SMEROWZSTRWXGI-HVATVPOCSA-N
• Boiling Point: 445.09 °C
• Melting Point: 183-188 °C(lit.)
• Flash Point: 9 °C
• Density: 1.0454 g/cm³
• Solubility: Soluble in DMSO or EtOH
• Appearance: White to off-white powder
• Storage: Room temperature
• Complexity: 574
• EC Number: 207-099-1
• Exact Mass: 376.29774513
• Formal Charge: 0
• Heavy Atom Count: 27
• Hydrogen Bond Acceptor Count: 3
• Hydrogen Bond Donor Count: 2
• Isomeric SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C
• LogP: 5.50710
• MDL Number: MFCD00003682
• Monoisotopic Mass: 376.29774513
• pKa: 4.76±0.10(Predicted)
• PSA: 57.53
• Refractive Index: 35.5 ° (C=1, EtOH)
• Rotatable Bond Count: 4
• Safety Description: S22-S24/25
• Shipping: Room temperature
• Storage Conditions: Room temperature
• Topological Polar Surface Area: 57.5 Ų
• Vapor Pressure: 1.4E-12mmHg at 25°C
• WGK Germany: 2
• XLogP3-AA: 6.3

Custom Q&A

What is the molecular formula of Lithocholic acid?

The molecular formula of Lithocholic acid is C24H40O3.

What is the molecular weight of Lithocholic acid?

The molecular weight of Lithocholic acid is 376.6 g/mol.

What is the IUPAC name of Lithocholic acid?

The IUPAC name of Lithocholic acid is (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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 of Lithocholic acid?

The synonyms of Lithocholic acid are LITHOCHOLIC ACID, 434-13-9, Lithocolic acid, and Lithocholate.

What is the InChI of Lithocholic acid?

The InChI of Lithocholic acid is InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21-,23+,24-/m1/s1.

What is the Canonical SMILES of Lithocholic acid?

The Canonical SMILES of Lithocholic acid is CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C.

What is the CAS number of Lithocholic acid?

The CAS number of Lithocholic acid is 434-13-9.

What is the EC number of Lithocholic acid?

The EC number of Lithocholic acid is 207-099-1.

What is the ChEMBL ID of Lithocholic acid?

The ChEMBL ID of Lithocholic acid is CHEMBL1478.

What is the Wikipedia page for Lithocholic acid?

The Wikipedia page for Lithocholic acid is Lithocholic_acid.