2-[(1R,2S,10S,11S,13S,14R,15S,17S)-1-fluoro-2,13,15-trimethyl-5-oxo-14,17-bis[(2H5)propanoyloxy]tetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl (2H5)propanoate

• ChemBase ID: 162012
• Molecular Formular: C31H41FO8
• Molecular Mass: 560.6508432
• Monoisotopic Mass: 560.27854649
• SMILES: C1=C[C@]2(C(=CC1=O)CC[C@@H]1[C@@]2([C@H](C[C@]2([C@H]1C[C@@H]([C@@]2(C(=O)COC(=O)CC)OC(=O)CC)C)C)OC(=O)CC)F)C
• Canonical SMILES: CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@@H]2[C@]1(C)C[C@H](OC(=O)CC)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F
• InChI: InChI=1S/C31H41FO8/c1-7-25(35)38-17-23(34)31(40-27(37)9-3)18(4)14-22-21-11-10-19-15-20(33)12-13-28(19,5)30(21,32)24(16-29(22,31)6)39-26(36)8-2/h12-13,15,18,21-22,24H,7-11,14,16-17H2,1-6H3/t18-,21-,22-,24-,28-,29-,30-,31-/m0/s1
• InChIKey: MWHBGLRGUXAGHT-DGBYXFBUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,2S,10S,11S,13S,14R,15S,17S)-1-fluoro-2,13,15-trimethyl-5-oxo-14,17-bis[(^2H₅)propanoyloxy]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl (^2H₅)propanoate
• IUPAC Traditional name: 2-[(1R,2S,10S,11S,13S,14R,15S,17S)-1-fluoro-2,13,15-trimethyl-5-oxo-14,17-bis[(^2H₅)propanoyloxy]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl (^2H₅)propanoate
• Synonyms: (11β,16β)-9-Fluoro-16-methyl-11,17,21-tris(1-oxopropoxy-d5)pregna-1,4-diene-3,20-dione; Betamethasone 11,17,21-Tripropionate-d15; Betamethasone Tripropionate-d15

Database IDs

• PubChem SID: 162256147
• PubChem CID: 71313956

CALCULATED PROPERTIES

• Acid pKa: 15.56611
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.1065536
• LogD (pH = 7.4): 5.1065536
• Log P: 5.1065536
• Molar Refractivity: 143.8281 cm^3
• Polarizability: 56.664543 Å^3
• Polar Surface Area: 113.04 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO
• Apperance: Off-White Solid
• Melting Point: 85-90°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - B327052

Labelled Betamethasone Tripropionate (B327050). Betamethasone Tripropionate is a Betamethasone related compound.

REFERENCES

• Grootveld, M., et al.: Biochem. Pharmacol., 37, 271 (1988)
• Chen, B., et al.: Steriods, 74, 30 (1988)
• Mikami, E., et al.: J. Pharm. Biomed. Anal., 28, 261 (1988)