(1R,2S,7S,14S,15S)-1-fluoro-14,17-dihydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one

• ChemBase ID: 180675
• Molecular Formular: C20H31FO3
• Molecular Mass: 338.4567432
• Monoisotopic Mass: 338.22572307
• SMILES: [C@@]12(C(C3[C@](CC2O)([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/C20H31FO3/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/h12,14-16,23-24H,4-11H2,1-3H3/t12-,14?,15?,16?,17-,18-,19-,20-/m0/s1
• InChIKey: OFGHFEJLUUXXNZ-LOASQOFUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236585
• PubChem CID: 16395029

CALCULATED PROPERTIES

• Acid pKa: 13.61105
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4266765
• LogD (pH = 7.4): 2.4266763
• Log P: 2.4266765
• Molar Refractivity: 89.3618 cm^3
• Polarizability: 35.676563 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds