4-{2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl}pentanoic acid

• ChemBase ID: 133961
• Molecular Formular: C24H40O2
• Molecular Mass: 360.5732
• Monoisotopic Mass: 360.30283052
• SMILES: CC(CCC(=O)O)C1CCC2C1(CCC1C2CCC2C1(CCCC2)C)C
• Canonical SMILES: OC(=O)CCC(C1CCC2C1(C)CCC1C2CCC2C1(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)
• InChIKey: RPKLZQLYODPWTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl}pentanoic acid
• IUPAC Traditional name: cholanic acid
• Synonyms: Ursocholanic acid; 5β-Cholanic acid

Database IDs

• CAS Number: 546-18-9
• MDL Number: MFCD00065904
• PubChem SID: 162228238; 24892974
• PubChem CID: 427984

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

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99% (TLC)