14-(tert-butylcarbamoyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-5,7-diene-5-carboxylic acid

• ChemBase ID: 127274
• Molecular Formular: C25H37NO3
• Molecular Mass: 399.56618
• Monoisotopic Mass: 399.27734405
• SMILES: CC(C)(C)NC(=O)C1CCC2C3CC=C4C=C(CCC4(C)C3CCC12C)C(=O)O
• Canonical SMILES: OC(=O)C1=CC2=CCC3C(C2(CC1)C)CCC1(C3CCC1C(=O)NC(C)(C)C)C
• InChI: InChI=1S/C25H37NO3/c1-23(2,3)26-21(27)20-9-8-18-17-7-6-16-14-15(22(28)29)10-12-24(16,4)19(17)11-13-25(18,20)5/h6,14,17-20H,7-13H2,1-5H3,(H,26,27)(H,28,29)
• InChIKey: VAPSMQAHNAZRKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(tert-butylcarbamoyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-5,7-diene-5-carboxylic acid
• IUPAC Traditional name: epristeride
• Synonyms: Epristeride

Database IDs

• CAS Number: 119169-78-7
• PubChem SID: 162221595
• PubChem CID: 14507058; 68741
• CHEMBL: 290823
• Chemspider ID: 10625794
• Unique Ingredient Identifier: 39517A04PS
• Wikipedia Title: Epristeride

CALCULATED PROPERTIES

• Acid pKa: 4.579531
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2134383
• LogD (pH = 7.4): 1.4385273
• Log P: 4.1822767
• Molar Refractivity: 116.1764 cm^3
• Polarizability: 45.09324 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Bioavailability: 93%
• Half Life: 26 hours
• Legal Status: Non-regulated