(1'R,2R,2'S,10'S,11'S,13'S,15'S,17'S)-4-chloro-5-ethyl-1'-fluoro-17'-hydroxy-2',13',15'-trimethyl-3H-spiro[furan-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-3',6'-diene-3,5'-dione

• ChemBase ID: 157627
• Molecular Formular: C25H30ClFO4
• Molecular Mass: 448.9547032
• Monoisotopic Mass: 448.18166534
• SMILES: CCC1=C(C(=O)[C@@]2(O1)[C@H](C[C@@H]1[C@@]2(C[C@@H]([C@]2([C@H]1CCC1=CC(=O)C=C[C@]21C)F)O)C)C)Cl
• Canonical SMILES: CCC1=C(Cl)C(=O)[C@@]2(O1)[C@@H](C)C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CCC1=CC(=O)C=C[C@]21C)F
• InChI: InChI=1S/C25H30ClFO4/c1-5-18-20(26)21(30)25(31-18)13(2)10-17-16-7-6-14-11-15(28)8-9-22(14,3)24(16,27)19(29)12-23(17,25)4/h8-9,11,13,16-17,19,29H,5-7,10,12H2,1-4H3/t13-,16-,17-,19-,22-,23-,24-,25-/m0/s1
• InChIKey: LXZPFTQONPQBQD-TUZVJILZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2R,2'S,10'S,11'S,13'S,15'S,17'S)-4-chloro-5-ethyl-1'-fluoro-17'-hydroxy-2',13',15'-trimethyl-3H-spiro[furan-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-3',6'-diene-3,5'-dione
• IUPAC Traditional name: (1'R,2R,2'S,10'S,11'S,13'S,15'S,17'S)-4-chloro-5-ethyl-1'-fluoro-17'-hydroxy-2',13',15'-trimethylspiro[furan-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-3',6'-diene-3,5'-dione
• Synonyms: Clobetasol Related Compound A (USP); Clobetasol impurity J (PhEur); (17R)-4′-Chloro-5′-ethyl-9-fluoro-11β-hydroxy-16β-methylspiro[androsta-1,4-diene-17,2′(3′H)-furan]-3,3′-dione

Database IDs

• MDL Number: MFCD11558988
• PubChem SID: 162251764
• PubChem CID: 71312559

CALCULATED PROPERTIES

• Acid pKa: 13.640576
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.279917
• LogD (pH = 7.4): 4.279917
• Log P: 4.279917
• Molar Refractivity: 119.0404 cm^3
• Polarizability: 45.452682 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 61-48/20/21-53-62
• Safety Statements: 53-36/37-45
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H360Df-H373-H413
• GHS Precautionary statements: P201-P308 + P313
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (HPLC)
• Impurities: ≤10.0% related substances; ≤5.0% solvents; ≤5.0% water
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C25H30ClFO4