(2R,10S,11S,14R,15S)-14-acetyl-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),3,6,8-tetraen-14-yl acetate

• ChemBase ID: 169149
• Molecular Formular: C24H28O4
• Molecular Mass: 380.47672
• Monoisotopic Mass: 380.19875938
• SMILES: C1=C[C@]2(C(=CC1=O)C(=C[C@@H]1C2=CC[C@]2([C@H]1CC[C@@]2(C(=O)C)OC(=O)C)C)C)C
• Canonical SMILES: O=C1C=C[C@]2(C(=C1)C(=C[C@@H]1C2=CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C)C
• InChI: InChI=1S/C24H28O4/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/h6-7,9,12-13,18,20H,8,10-11H2,1-5H3/t18-,20+,22-,23+,24+/m1/s1
• InChIKey: BYEQBLYWMQBSKU-JQGGBATGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,10S,11S,14R,15S)-14-acetyl-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),3,6,8-tetraen-14-yl acetate
• IUPAC Traditional name: (2R,10S,11S,14R,15S)-14-acetyl-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),3,6,8-tetraen-14-yl acetate
• Synonyms: 17-Hydroxy-6-methylpregna-1,4,6,9(11)-tetraene-3,20-dione Acetate; Fluorometholone Acetate 6,9(11)-diene Impurity

Database IDs

• CAS Number: 95955-20-7
• PubChem SID: 162263281
• PubChem CID: 71316843

CALCULATED PROPERTIES

• Acid pKa: 17.825842
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3159883
• LogD (pH = 7.4): 3.3159883
• Log P: 3.3159883
• Molar Refractivity: 110.5987 cm^3
• Polarizability: 41.96054 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F593170

An impurity of Fluorometholone Acetate (F583150).