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

• ChemBase ID: 202759
• Molecular Formular: C27H35ClN2O7
• Molecular Mass: 535.029
• Monoisotopic Mass: 534.21327915
• SMILES: [C@@H]12[C@@]34[C@H](C(C(=O)O3)CN3CCN(c5cc(Cl)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)Cl)CC[C@H]([C@@H]2CC[C@@]1([C@H]3O1)C)C
• InChI: InChI=1S/C25H33ClN2O3.C2H2O4/c1-16-6-7-21-19(22(29)30-25(21)20(16)8-9-24(2)23(25)31-24)15-27-10-12-28(13-11-27)18-5-3-4-17(26)14-18;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: PQRBSCXCTZILHS-LNLNKHRISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R,9S,12R,14R)-4-{[4-(3-chlorophenyl)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-(3-chlorophenyl)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: 164258669
• PubChem CID: 52993919

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9579057
• LogD (pH = 7.4): 3.7270806
• Log P: 4.476117
• Molar Refractivity: 120.783 cm^3
• Polarizability: 47.671986 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