oxalic acid 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-3-carboxylate

• ChemBase ID: 211849
• Molecular Formular: C25H37NO9
• Molecular Mass: 495.56258
• Monoisotopic Mass: 495.24683177
• SMILES: C123C(O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CC(C(=O)OCC)CCC1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CCOC(=O)C1CCCN(C1)CC1C(=O)O[C@H]2[C@@H]1C1OC31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C23H35NO5.C2H2O4/c1-4-27-20(25)15-8-6-10-24(12-15)13-16-18-17(28-21(16)26)11-22(3)9-5-7-14(2)23(22)19(18)29-23;3-1(4)2(5)6/h14-19H,4-13H2,1-3H3;(H,3,4)(H,5,6)/t14-,15?,16?,17+,18+,19?,22+,23?;/m0./s1
• InChIKey: LITOJNSBTZLFSQ-OOTWSRKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalic acid 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-3-carboxylate
• IUPAC Traditional name: oxalic acid 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-3-carboxylate

Database IDs

• PubChem SID: 164267759
• PubChem CID: 44668186

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.37693188
• LogD (pH = 7.4): 1.2602246
• Log P: 2.7706726
• Molar Refractivity: 107.0673 cm^3
• Polarizability: 43.222637 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (COOH)2
• Classification: Rare Derivatives of Natural Compounds