(1S,2S,10R,11R,14R,15R,17S)-14-acetyl-1-fluoro-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl acetate

• ChemBase ID: 127465
• Molecular Formular: C23H31FO5
• Molecular Mass: 406.4876432
• Monoisotopic Mass: 406.21555231
• SMILES: CC(=O)[C@]1(CC[C@H]2[C@]1(C[C@@H]([C@@]1([C@@H]2CCC2=CC(=O)CC[C@]12C)F)O)C)OC(=O)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@H]1[C@@]2(F)[C@@H](O)C[C@@]2([C@@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C
• InChI: InChI=1S/C23H31FO5/c1-13(25)22(29-14(2)26)10-8-17-18-6-5-15-11-16(27)7-9-20(15,3)23(18,24)19(28)12-21(17,22)4/h11,17-19,28H,5-10,12H2,1-4H3/t17-,18-,19+,20+,21-,22+,23-/m1/s1
• InChIKey: JKQQZJHNUVDHKP-SZMVRVGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,10R,11R,14R,15R,17S)-14-acetyl-1-fluoro-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate
• IUPAC Traditional name: flurogestone acetate
• Synonyms: Flurogestone acetate

Database IDs

• CAS Number: 2529-45-5
• PubChem SID: 162221784
• PubChem CID: 11890466
• Wikipedia Title: Flurogestone_acetate

CALCULATED PROPERTIES

• Acid pKa: 13.651136
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5771468
• LogD (pH = 7.4): 2.5771465
• Log P: 2.5771468
• Molar Refractivity: 104.3773 cm^3
• Polarizability: 41.226315 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true