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

• ChemBase ID: 203926
• Molecular Formular: C27H35FN2O7
• Molecular Mass: 518.5744032
• Monoisotopic Mass: 518.24282969
• SMILES: [C@@H]12[C@@]34[C@H](C(C(=O)O3)CN3CCN(c5c(F)cccc5)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)c1ccccc1F)CC[C@H]([C@@H]2CC[C@@]1([C@H]3O1)C)C
• InChI: InChI=1S/C25H33FN2O3.C2H2O4/c1-16-7-8-19-17(22(29)30-25(19)18(16)9-10-24(2)23(25)31-24)15-27-11-13-28(14-12-27)21-6-4-3-5-20(21)26;3-1(4)2(5)6/h3-6,16-19,23H,7-15H2,1-2H3;(H,3,4)(H,5,6)/t16-,17?,18+,19+,23-,24-,25-;/m1./s1
• InChIKey: FBEKSZYHYGZAKQ-HWTWTWHVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259836
• PubChem CID: 52993953

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8247223
• LogD (pH = 7.4): 3.532616
• Log P: 4.0147743
• Molar Refractivity: 116.1946 cm^3
• Polarizability: 45.471645 Å^3
• Polar Surface Area: 45.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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