(2R,7R,14R,15S)-14-ethenyl-8-fluoro-7,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate

• ChemBase ID: 192600
• Molecular Formular: C23H35FO4
• Molecular Mass: 394.5200032
• Monoisotopic Mass: 394.25193782
• SMILES: [C@@]12([C@@](C(CC3C1CC[C@]1(C3CC[C@]1(C=C)O)C)F)(CC(OC(=O)C)CC2)O)C
• Canonical SMILES: C=C[C@]1(O)CCC2[C@]1(C)CCC1C2CC([C@@]2([C@]1(C)CCC(C2)OC(=O)C)O)F
• InChI: InChI=1S/C23H35FO4/c1-5-22(26)11-8-17-16-12-19(24)23(27)13-15(28-14(2)25)6-9-21(23,4)18(16)7-10-20(17,22)3/h5,15-19,26-27H,1,6-13H2,2-4H3/t15?,16?,17?,18?,19?,20-,21+,22-,23-/m0/s1
• InChIKey: SOTZQOZKBZEYBX-SQOCWSEYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,7R,14R,15S)-14-ethenyl-8-fluoro-7,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate
• IUPAC Traditional name: (2R,7R,14R,15S)-14-ethenyl-8-fluoro-7,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate

Database IDs

• PubChem SID: 164248510
• PubChem CID: 16397874

CALCULATED PROPERTIES

• Acid pKa: 13.133079
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8839948
• LogD (pH = 7.4): 2.8839943
• Log P: 2.883995
• Molar Refractivity: 103.9889 cm^3
• Polarizability: 41.65342 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds