(1R,2S,10S,11S,13S,14R,15S)-14-(2-chloroacetyl)-1-fluoro-2,13,15-trimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl butanoate

• ChemBase ID: 130840
• Molecular Formular: C26H32ClFO5
• Molecular Mass: 478.9806832
• Monoisotopic Mass: 478.19223002
• SMILES: CCCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(CC(=O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)C)C)C(=O)CCl
• Canonical SMILES: CCCC(=O)O[C@@]1([C@@H](C)C[C@@H]2[C@]1(C)CC(=O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)C(=O)CCl
• InChI: InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18-,19-,23-,24-,25-,26-/m0/s1
• InChIKey: FBRAWBYQGRLCEK-AVVSTMBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,10S,11S,13S,14R,15S)-14-(2-chloroacetyl)-1-fluoro-2,13,15-trimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl butanoate
• IUPAC Traditional name: eumovate
• Synonyms: 21-Chloro-9-fluoro-17-hydroxy-16-methylpregna-1,4-diene-3,11,20-trione 17-butyrate; Clobetasone butyrate

Database IDs

• CAS Number: 25122-57-0
• EC Number: 246-635-9
• MDL Number: MFCD00133196
• PubChem SID: 162225118
• PubChem CID: 71386

CALCULATED PROPERTIES

• Acid pKa: 15.088956
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.1859193
• LogD (pH = 7.4): 5.1859193
• Log P: 5.1859193
• Molar Refractivity: 123.101 cm^3
• Polarizability: 47.80599 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: TU4154083
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 22-36
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: ≥98%