14-acetyl-8-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl acetate

• ChemBase ID: 126515
• Molecular Formular: C23H31ClO4
• Molecular Mass: 406.94284
• Monoisotopic Mass: 406.19108715
• SMILES: CC(=O)C1(CCC2C1(CCC1C2CC(C2=CC(=O)CCC12C)Cl)C)OC(=O)C
• Canonical SMILES: O=C1CCC2(C(=C1)C(Cl)CC1C2CCC2(C1CCC2(OC(=O)C)C(=O)C)C)C
• InChI: InChI=1S/C23H31ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11,16-18,20H,5-10,12H2,1-4H3
• InChIKey: DCVGANSDLNPXGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-acetyl-8-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate
• IUPAC Traditional name: 14-acetyl-8-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate
• Synonyms: Chlormadinone acetate

Database IDs

• CAS Number: 302-22-7
• PubChem SID: 162220848
• PubChem CID: 3477050; 9324
• ATC CODE: G03DB06
• Chemspider ID: 23089253
• Wikipedia Title: Chlormadinone_acetate

CALCULATED PROPERTIES

• Acid pKa: 16.157812
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9660854
• LogD (pH = 7.4): 3.9660854
• Log P: 3.9660854
• Molar Refractivity: 107.8233 cm^3
• Polarizability: 42.691822 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Half Life: 34-38 hours
• Legal Status: Rx-only