(4R,8R,10R,14S)-10,14-dimethyl-5-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

• ChemBase ID: 211016
• Molecular Formular: C26H33F3N2O3
• Molecular Mass: 478.5470296
• Monoisotopic Mass: 478.24432759
• SMILES: C123C(O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCN(c2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1cccc(c1)C(F)(F)F)C1OC31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C26H33F3N2O3/c1-16-5-4-8-24(2)14-20-21(22-25(16,24)34-22)19(23(32)33-20)15-30-9-11-31(12-10-30)18-7-3-6-17(13-18)26(27,28)29/h3,6-7,13,16,19-22H,4-5,8-12,14-15H2,1-2H3/t16-,19?,20+,21+,22?,24+,25?/m0/s1
• InChIKey: XIHIUTYLXLZFNU-FJMYVNHXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,8R,10R,14S)-10,14-dimethyl-5-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one
• IUPAC Traditional name: (4R,8R,10R,14S)-10,14-dimethyl-5-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one

Database IDs

• PubChem SID: 164266926
• PubChem CID: 16403609

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1421173
• LogD (pH = 7.4): 3.9108505
• Log P: 4.6550407
• Molar Refractivity: 121.844 cm^3
• Polarizability: 46.841007 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds