(4R)-4-[(1S,2S,10R,11S,14R,15R)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

• ChemBase ID: 107975
• Molecular Formular: C24H40O2
• Molecular Mass: 360.5732
• Monoisotopic Mass: 360.30283052
• SMILES: O=C(O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2CCCC[C@]12C)C
• Canonical SMILES: OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CCCC2)C
• InChI: InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/t16-,17?,18+,19-,20+,21+,23+,24-/m1/s1
• InChIKey: RPKLZQLYODPWTM-KBMWBBLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-[(1S,2S,10R,11S,14R,15R)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid
• IUPAC Traditional name: cholan-24-oic acid
• Synonyms: CHOLANIC ACID

Database IDs

• CAS Number: 25312-65-6
• PubChem SID: 162090133
• PubChem CID: 9548797

CALCULATED PROPERTIES

• Acid pKa: 4.791043
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.6229553
• LogD (pH = 7.4): 3.8480153
• Log P: 6.4087887
• Molar Refractivity: 106.0118 cm^3
• Polarizability: 42.53371 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05205648

MP Biomedicals Rare Chemical collection