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

• ChemBase ID: 169148
• Molecular Formular: C24H30O4
• Molecular Mass: 382.4926
• Monoisotopic Mass: 382.21440944
• SMILES: C1=C[C@]2(C(=CC1=O)[C@H](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@@H](C)C[C@@H]1C2=CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C
• InChI: InChI=1S/C24H30O4/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/h6-7,9,13-14,18,20H,8,10-12H2,1-5H3/t14-,18+,20-,22+,23-,24-/m0/s1
• InChIKey: KPGPDUKVGHPALY-MTCINIRFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,8S,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-trien-14-yl acetate
• IUPAC Traditional name: (2R,8S,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-trien-14-yl acetate
• Synonyms: (6α)-17-(Acetyloxy)-6-methylpregna-1,4,9(11)-triene-3,20-dione; Δ-9(11)-Fluorometholone Acetate

Database IDs

• CAS Number: 130145-14-1
• PubChem SID: 162263280
• PubChem CID: 3083144

CALCULATED PROPERTIES

• Acid pKa: 17.787317
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7215679
• LogD (pH = 7.4): 3.7215679
• Log P: 3.7215679
• Molar Refractivity: 109.7487 cm^3
• Polarizability: 42.202415 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F593165

An impurity of Fluorometholone Acetate (F583150).