(1R,2S,8S,10S,11S,14R,15S,17S)-14-[2-(acetyloxy)acetyl]-1,8-difluoro-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl butanoate

• ChemBase ID: 313010
• Molecular Formular: C27H34F2O7
• Molecular Mass: 508.5514664
• Monoisotopic Mass: 508.22725987
• SMILES: C1(=O)C=C2[C@](C=C1)([C@@]1([C@@H](C[C@@H]2F)[C@H]2[C@](C[C@@H]1O)([C@](CC2)(C(=O)COC(=O)C)OC(=O)CCC)C)F)C
• Canonical SMILES: CCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F)C(=O)COC(=O)C
• InChI: InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1
• InChIKey: WYQPLTPSGFELIB-JTQPXKBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,8S,10S,11S,14R,15S,17S)-14-[2-(acetyloxy)acetyl]-1,8-difluoro-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl butanoate
• IUPAC Traditional name: difluprednate
• Synonyms: Difluprednate

Database IDs

• CAS Number: 23674-86-4

CALCULATED PROPERTIES

• Acid pKa: 13.553358
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.004233
• LogD (pH = 7.4): 3.0042326
• Log P: 3.004233
• Molar Refractivity: 125.3756 cm^3
• Polarizability: 48.93623 Å^3
• Polar Surface Area: 106.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base