(1R,2S,15S)-1-fluoro-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6,13-trien-5-one

• ChemBase ID: 181372
• Molecular Formular: C21H25FO4
• Molecular Mass: 360.4192032
• Monoisotopic Mass: 360.1736875
• SMILES: [C@]12(C(=CCC1C1[C@@]([C@@]3(C(=CC(=O)C=C3)CC1)C)(C(C2)O)F)C(=O)CO)C
• Canonical SMILES: OCC(=O)C1=CCC2[C@]1(C)CC(O)[C@]1(C2CCC2=CC(=O)C=C[C@]12C)F
• InChI: InChI=1S/C21H25FO4/c1-19-10-18(26)21(22)15(14(19)5-6-16(19)17(25)11-23)4-3-12-9-13(24)7-8-20(12,21)2/h6-9,14-15,18,23,26H,3-5,10-11H2,1-2H3/t14?,15?,18?,19-,20-,21-/m0/s1
• InChIKey: UAEUTSQWOUBCLN-BDQMTFAOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,15S)-1-fluoro-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6,13-trien-5-one
• IUPAC Traditional name: (1R,2S,15S)-1-fluoro-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6,13-trien-5-one

Database IDs

• PubChem SID: 164237282
• PubChem CID: 16395189

CALCULATED PROPERTIES

• Acid pKa: 13.44058
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9144096
• LogD (pH = 7.4): 1.9144093
• Log P: 1.9144096
• Molar Refractivity: 97.4972 cm^3
• Polarizability: 36.881016 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds