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

• ChemBase ID: 185948
• Molecular Formular: C24H33N3O3
• Molecular Mass: 411.53712
• Monoisotopic Mass: 411.25219193
• SMILES: C123C(O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ccccn1)C1OC31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C24H33N3O3/c1-16-6-5-8-23(2)14-18-20(21-24(16,23)30-21)17(22(28)29-18)15-26-10-12-27(13-11-26)19-7-3-4-9-25-19/h3-4,7,9,16-18,20-21H,5-6,8,10-15H2,1-2H3/t16-,17?,18+,20+,21?,23+,24?/m0/s1
• InChIKey: YANBBNCTKQYYBJ-QDCIEFONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,8R,10R,14S)-10,14-dimethyl-5-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one
• IUPAC Traditional name: (4R,8R,10R,14S)-10,14-dimethyl-5-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one

Database IDs

• PubChem SID: 164241858
• PubChem CID: 16396421

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.64555365
• LogD (pH = 7.4): 2.5625403
• Log P: 3.1539774
• Molar Refractivity: 114.0269 cm^3
• Polarizability: 44.904236 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds