ethyl 4-{[(1R,3S,4R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl}piperazine-1-carboxylate

• ChemBase ID: 203716
• Molecular Formular: C22H34N2O5
• Molecular Mass: 406.51576
• Monoisotopic Mass: 406.2467722
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C22H34N2O5/c1-4-27-20(26)24-10-8-23(9-11-24)13-15-17-16(28-19(15)25)12-21(3)7-5-6-14(2)22(21)18(17)29-22/h14-18H,4-13H2,1-3H3/t14-,15?,16+,17+,18-,21+,22-/m0/s1
• InChIKey: JDADABNDMOLKDD-GDOZBXNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[(1R,3S,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}piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{[(1R,3S,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}piperazine-1-carboxylate

Database IDs

• PubChem SID: 164259626
• PubChem CID: 16400887

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4545797
• LogD (pH = 7.4): 1.9023752
• Log P: 2.0890656
• Molar Refractivity: 106.0152 cm^3
• Polarizability: 42.537457 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds