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

• ChemBase ID: 188568
• Molecular Formular: C25H33ClN2O3
• Molecular Mass: 444.99412
• Monoisotopic Mass: 444.21797061
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1cccc(c1)Cl)[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C25H33ClN2O3/c1-16-5-4-8-24(2)14-20-21(22-25(16,24)31-22)19(23(29)30-20)15-27-9-11-28(12-10-27)18-7-3-6-17(26)13-18/h3,6-7,13,16,19-22H,4-5,8-12,14-15H2,1-2H3/t16-,19?,20+,21+,22-,24+,25-/m0/s1
• InChIKey: BRCHEZMOJIXZIY-IJQZVVLCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,4R,8R,10R,14S)-5-{[4-(3-chlorophenyl)piperazin-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-(3-chlorophenyl)piperazin-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: 164244478
• PubChem CID: 16397136

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8687167
• LogD (pH = 7.4): 3.6374156
• Log P: 4.381237
• Molar Refractivity: 120.6751 cm^3
• Polarizability: 47.671986 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds