14-acetyl-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-14-yl acetate

• ChemBase ID: 105441
• Molecular Formular: C24H32O4
• Molecular Mass: 384.50848
• Monoisotopic Mass: 384.2300595
• SMILES: CC(=O)OC1(CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC12C)C(=O)C
• Canonical SMILES: O=C1CCC2(C(=C1)C(=CC1C2CCC2(C1CCC2(OC(=O)C)C(=O)C)C)C)C
• InChI: InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3
• InChIKey: RQZAXGRLVPAYTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-acetyl-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-14-yl acetate
• IUPAC Traditional name: megestrol acetate
• Synonyms: 17α-Acetoxy-6-methyl-4,6-pregnadiene-3,20-dione; MEGESTROL ACETATE

Database IDs

• CAS Number: 595-33-5
• EC Number: 209-864-5
• PubChem SID: 162092124
• PubChem CID: 4048

CALCULATED PROPERTIES

• Acid pKa: 17.826162
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7237444
• LogD (pH = 7.4): 3.7237444
• Log P: 3.7237444
• Molar Refractivity: 108.655396 cm^3
• Polarizability: 42.444622 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C), Protect from light
• RTECS: TU4075000

DETAILS

MP Biomedicals - 02190235

(17α-Acetoxy-6-methyl-4,6-pregnadiene-3,20-dione)