(1R,2S,7S,14S,15S)-1-fluoro-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,17-dione

• ChemBase ID: 184146
• Molecular Formular: C20H29FO3
• Molecular Mass: 336.4408632
• Monoisotopic Mass: 336.21007301
• SMILES: [C@@]12(C(C3[C@](CC2=O)([C@](CC3)(O)C)C)CC[C@@H]2[C@@]1(CCC(=O)C2)C)F
• Canonical SMILES: O=C1CC[C@]2([C@H](C1)CCC1[C@]2(F)C(=O)C[C@]2(C1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h12,14-15,24H,4-11H2,1-3H3/t12-,14?,15?,17-,18-,19-,20-/m0/s1
• InChIKey: JCWFUXZGBIJXTA-FSDRTIOWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,7S,14S,15S)-1-fluoro-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,17-dione
• IUPAC Traditional name: (1R,2S,7S,14S,15S)-1-fluoro-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,17-dione

Database IDs

• PubChem SID: 164240056
• PubChem CID: 16395897

CALCULATED PROPERTIES

• Acid pKa: 14.538365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.990204
• LogD (pH = 7.4): 2.990204
• Log P: 2.990204
• Molar Refractivity: 88.5395 cm^3
• Polarizability: 35.13505 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds