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

• ChemBase ID: 202451
• Molecular Formular: C26H35ClN2O3
• Molecular Mass: 459.0207
• Monoisotopic Mass: 458.23362067
• SMILES: [C@@H]12[C@@]34[C@H](C(C(=O)O3)CN3CCN(c5cc(ccc5C)Cl)CC3)CC[C@H]([C@@H]4CC[C@]2(O1)C)C
• Canonical SMILES: O=C1O[C@@]23[C@H](C1CN1CCN(CC1)c1cc(Cl)ccc1C)CC[C@H]([C@@H]2CC[C@@]1([C@H]3O1)C)C
• InChI: InChI=1S/C26H35ClN2O3/c1-16-5-7-21-19(23(30)31-26(21)20(16)8-9-25(3)24(26)32-25)15-28-10-12-29(13-11-28)22-14-18(27)6-4-17(22)2/h4,6,14,16,19-21,24H,5,7-13,15H2,1-3H3/t16-,19?,20+,21+,24-,25-,26-/m1/s1
• InChIKey: GIBRBGJBXZRMRN-HQBJDLNBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258361
• PubChem CID: 16400161

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4782135
• LogD (pH = 7.4): 4.24681
• Log P: 4.9895387
• Molar Refractivity: 125.8242 cm^3
• Polarizability: 49.43123 Å^3
• Polar Surface Area: 45.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds