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

• ChemBase ID: 203538
• Molecular Formular: C26H32FNO3
• Molecular Mass: 425.5355832
• Monoisotopic Mass: 425.23662211
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCC(=CC1)c1ccc(cc1)F)[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C26H32FNO3/c1-16-4-3-11-25(2)14-21-22(23-26(16,25)31-23)20(24(29)30-21)15-28-12-9-18(10-13-28)17-5-7-19(27)8-6-17/h5-9,16,20-23H,3-4,10-15H2,1-2H3/t16-,20?,21+,22+,23-,25+,26-/m0/s1
• InChIKey: WGYIDYTZAFWUIB-KCKFHAGCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259448
• PubChem CID: 16400787

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3882214
• LogD (pH = 7.4): 3.1194804
• Log P: 4.341905
• Molar Refractivity: 117.0197 cm^3
• Polarizability: 45.985714 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds