(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoic acid

• ChemBase ID: 312901
• Molecular Formular: C24H40O3
• Molecular Mass: 376.5726
• Monoisotopic Mass: 376.29774514
• SMILES: [C@H]12[C@H]3[C@@H]([C@@]4([C@H](CC3)C[C@@H](CC4)O)C)CC[C@@]1([C@H](CC2)[C@@H](CCC(=O)O)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)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
• InChIKey: SMEROWZSTRWXGI-HVATVPOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoic acid
• IUPAC Traditional name: lithocholic acid
• Synonyms: Lithocholic acid

Database IDs

• CAS Number: 434-13-9

CALCULATED PROPERTIES

• Acid pKa: 4.7910433
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.2362366
• LogD (pH = 7.4): 2.4612968
• Log P: 5.0220704
• Molar Refractivity: 107.6813 cm^3
• Polarizability: 43.144962 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base