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

• ChemBase ID: 188053
• Molecular Formular: C26H36N2O3
• Molecular Mass: 424.57564
• Monoisotopic Mass: 424.27259302
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)Cc1ccccc1)[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C26H36N2O3/c1-18-7-6-10-25(2)15-21-22(23-26(18,25)31-23)20(24(29)30-21)17-28-13-11-27(12-14-28)16-19-8-4-3-5-9-19/h3-5,8-9,18,20-23H,6-7,10-17H2,1-2H3/t18-,20?,21+,22+,23-,25+,26-/m0/s1
• InChIKey: KCIBTQFWUYJMPS-BODBORPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,4R,8R,10R,14S)-5-[(4-benzylpiperazin-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-benzylpiperazin-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: 164243963
• PubChem CID: 16396952

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7113826
• LogD (pH = 7.4): 2.4590287
• Log P: 3.6105452
• Molar Refractivity: 119.9844 cm^3
• Polarizability: 48.02483 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds