ethyl 1-{[(4R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl}piperidine-4-carboxylate

• ChemBase ID: 211155
• Molecular Formular: C23H35NO5
• Molecular Mass: 405.5277
• Monoisotopic Mass: 405.25152323
• SMILES: C123C(O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1C1OC31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C23H35NO5/c1-4-27-20(25)15-7-10-24(11-8-15)13-16-18-17(28-21(16)26)12-22(3)9-5-6-14(2)23(22)19(18)29-23/h14-19H,4-13H2,1-3H3/t14-,16?,17+,18+,19?,22+,23?/m0/s1
• InChIKey: WNPHQPQTIHYUDG-SBJZHWCDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267065
• PubChem CID: 16403690

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.2753956
• LogD (pH = 7.4): 1.4726486
• Log P: 2.6147652
• Molar Refractivity: 107.2213 cm^3
• Polarizability: 43.222637 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds