14-acetyl-2,8,15-trimethyl-13-methylidene-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-14-yl acetate

• ChemBase ID: 105165
• Molecular Formular: C25H32O4
• Molecular Mass: 396.51918
• Monoisotopic Mass: 396.2300595
• SMILES: CC(=O)OC1(C(=O)C)C(=C)CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC12C
• Canonical SMILES: O=C1CCC2(C(=C1)C(=CC1C2CCC2(C1CC(=C)C2(OC(=O)C)C(=O)C)C)C)C
• InChI: InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3
• InChIKey: UDKABVSQKJNZBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-acetyl-2,8,15-trimethyl-13-methylidene-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-14-yl acetate
• IUPAC Traditional name: 14-acetyl-2,8,15-trimethyl-13-methylidene-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-14-yl acetate
• Synonyms: U-21240; MELENGESTROL ACETATE

Database IDs

• CAS Number: 2919-66-6
• EC Number: 220-859-7
• PubChem SID: 162093598
• PubChem CID: 18020

CALCULATED PROPERTIES

• Acid pKa: 17.536983
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.819025
• LogD (pH = 7.4): 3.819025
• Log P: 3.819025
• Molar Refractivity: 112.8275 cm^3
• Polarizability: 44.043472 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224-226°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: TU4141000

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02158952

Purity: 99%
An antineoplastic agent.