(1S,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-2,8,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl acetate

• ChemBase ID: 168117
• Molecular Formular: C24H30O5
• Molecular Mass: 398.492
• Monoisotopic Mass: 398.20932406
• SMILES: C1=C[C@]2(C(=CC1=O)[C@H](C[C@@H]1[C@]32[C@H](C[C@]2([C@H]1CC[C@@]2(C(=O)C)OC(=O)C)C)O3)C)C
• Canonical SMILES: O=C1C=C[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@]32O[C@H]3C[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C
• InChI: InChI=1S/C24H30O5/c1-13-10-19-17-7-9-23(14(2)25,28-15(3)26)22(17,5)12-20-24(19,29-20)21(4)8-6-16(27)11-18(13)21/h6,8,11,13,17,19-20H,7,9-10,12H2,1-5H3/t13-,17-,19-,20-,21-,22-,23-,24+/m0/s1
• InChIKey: FNGSLGMFTHFCNV-YKXVNNMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-2,8,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.0^1,^1^7.0^2,^7.0^1^1,^1^5]octadeca-3,6-dien-14-yl acetate
• IUPAC Traditional name: (1S,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-2,8,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.0^1,^1^7.0^2,^7.0^1^1,^1^5]octadeca-3,6-dien-14-yl acetate
• Synonyms: (6α,9β,11β)-17-(Acetyloxy)-9,11-epoxy-6-methylpregna-1,4-diene-3,20-dione; (9β,11β)-Epoxy Fluorometholone Acetate

Database IDs

• CAS Number: 83873-17-0
• PubChem SID: 162262249
• PubChem CID: 71316376

CALCULATED PROPERTIES

• Acid pKa: 17.764198
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1326013
• LogD (pH = 7.4): 3.1326013
• Log P: 3.1326013
• Molar Refractivity: 108.2012 cm^3
• Polarizability: 42.425423 Å^3
• Polar Surface Area: 72.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E589215

An impurity of Fluorometholone Acetate (F593150).