(1R,2R,10R,11S,14R,15R)-1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one

• ChemBase ID: 261240
• Molecular Formular: C22H29FO5
• Molecular Mass: 392.4610632
• Monoisotopic Mass: 392.19990225
• SMILES: [C@]12([C@H]([C@@H]3[C@@]([C@]4(C(=CC(=O)C=C4)CC3)C)(C(C2)O)F)CC([C@@]1(C(=O)CO)O)C)C
• Canonical SMILES: OCC(=O)[C@@]1(O)C(C)C[C@@H]2[C@@]1(C)CC(O)[C@]1([C@@H]2CCC2=CC(=O)C=C[C@@]12C)F
• InChI: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12?,15-,16+,17?,19-,20-,21+,22+/m1/s1
• InChIKey: UREBDLICKHMUKA-ZUFMICANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,10R,11S,14R,15R)-1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• IUPAC Traditional name: (1R,2R,10R,11S,14R,15R)-1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• Synonyms: (1R,2R,10R,11S,14R,15R)-1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

Database IDs

• MDL Number: MFCD12912828
• PubChem SID: 164317150
• PubChem CID: 45791747

CALCULATED PROPERTIES

• Acid pKa: 12.423736
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6815696
• LogD (pH = 7.4): 1.6815655
• Log P: 1.6815697
• Molar Refractivity: 102.4929 cm^3
• Polarizability: 39.61867 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 237°C
• Hydrophobicity(logP): 1.785

Product Information

• Purity: 95%