4-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl}pentanoic acid

• ChemBase ID: 132784
• Molecular Formular: C24H38O3
• Molecular Mass: 374.55672
• Monoisotopic Mass: 374.28209508
• SMILES: CC(CCC(=O)O)C1CCC2C1(CCC1C2CC=C2C1(CCC(C2)O)C)C
• Canonical SMILES: OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCC(=O)O)C)C)C1)C
• InChI: InChI=1S/C24H38O3/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/h5,15,17-21,25H,4,6-14H2,1-3H3,(H,26,27)
• InChIKey: HIAJCGFYHIANNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl}pentanoic acid
• IUPAC Traditional name: 4-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl}pentanoic acid
• Synonyms: 3β-Hydroxy-5-cholen-24-oic acid; 5-Cholenic acid-3β-ol

Database IDs

• CAS Number: 5255-17-4
• MDL Number: MFCD00069468
• PubChem SID: 162227061; 24892512
• PubChem CID: 571977

CALCULATED PROPERTIES

• Acid pKa: 4.8310113
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8637762
• LogD (pH = 7.4): 2.0914695
• Log P: 4.616491
• Molar Refractivity: 108.5313 cm^3
• Polarizability: 42.904156 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥98%