(1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one; oxalic acid

• ChemBase ID: 203755
• Molecular Formular: C28H35F3N2O7
• Molecular Mass: 568.5819096
• Monoisotopic Mass: 568.23963613
• SMILES: [C@@H]12[C@@]34[C@H](C(C(=O)O3)CN3CCN(c5cc(C(F)(F)F)ccc5)CC3)CC[C@H]([C@@H]4CC[C@]2(O1)C)C.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.O=C1O[C@@]23[C@H](C1CN1CCN(CC1)c1cccc(c1)C(F)(F)F)CC[C@H]([C@@H]2CC[C@@]1([C@H]3O1)C)C
• InChI: InChI=1S/C26H33F3N2O3.C2H2O4/c1-16-6-7-21-19(22(32)33-25(21)20(16)8-9-24(2)23(25)34-24)15-30-10-12-31(13-11-30)18-5-3-4-17(14-18)26(27,28)29;3-1(4)2(5)6/h3-5,14,16,19-21,23H,6-13,15H2,1-2H3;(H,3,4)(H,5,6)/t16-,19?,20+,21+,23-,24-,25-;/m1./s1
• InChIKey: JIKMPLYFUBZQKV-LNLNKHRISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)-2,13-dioxatetracyclo[7.5.0.0^1,^5.0^1^2,^1^4]tetradecan-3-one; oxalic acid
• IUPAC Traditional name: (1R,5S,8R,9S,12R,14R)-8,12-dimethyl-4-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)-2,13-dioxatetracyclo[7.5.0.0^1,^5.0^1^2,^1^4]tetradecan-3-one; oxalic acid

Database IDs

• PubChem SID: 164259665
• PubChem CID: 52993947

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.231323
• LogD (pH = 7.4): 4.0005293
• Log P: 4.749921
• Molar Refractivity: 121.9519 cm^3
• Polarizability: 46.841007 Å^3
• Polar Surface Area: 45.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: (COOH)2
• Classification: Rare Derivatives of Natural Compounds