2-[(1S,4R,8S,9S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl acetate

• ChemBase ID: 119644
• Molecular Formular: C26H32F2O7
• Molecular Mass: 494.5248864
• Monoisotopic Mass: 494.2116098
• SMILES: [C@@]12([C@@]3(C([C@H]4[C@@]([C@@]5(C(=CC(=O)C=C5)[C@H](C4)F)C)(C(C3)O)F)C[C@H]1OC(O2)(C)C)C)C(=O)COC(=O)C
• Canonical SMILES: CC(=O)OCC(=O)[C@@]12OC(O[C@@H]1CC1[C@]2(C)CC(O)[C@]2([C@H]1C[C@@H](C1=CC(=O)C=C[C@]21C)F)F)(C)C
• InChI: InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15?,16-,18-,19?,21+,23-,24-,25-,26+/m0/s1
• InChIKey: WJOHZNCJWYWUJD-PPJHWFRFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,4R,8S,9S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-14,17-dien-8-yl]-2-oxoethyl acetate
• IUPAC Traditional name: 2-[(1S,4R,8S,9S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-14,17-dien-8-yl]-2-oxoethyl acetate
• Synonyms: 2-((2S,6aS,6bR,8aS,8bS,11aR,12bS)-2,6b-difluoro-7-hydroxy-6a,8a,10,10-tetramethyl-4-oxo-2,4,6a,6b,7,8,8a,8b,11a,12,12a,12b-dodecahydro-1H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-8b-yl)-2-oxoethyl a cetate

Database IDs

• PubChem SID: 162107710
• PubChem CID: 16394626

CALCULATED PROPERTIES

• Acid pKa: 13.551528
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.045524
• LogD (pH = 7.4): 2.0455236
• Log P: 2.045524
• Molar Refractivity: 120.5647 cm^3
• Polarizability: 47.012203 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true