(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl hexadecanoate

• ChemBase ID: 190029
• Molecular Formular: C26H49NO2
• Molecular Mass: 407.67276
• Monoisotopic Mass: 407.37632981
• SMILES: N12[C@@H]([C@H](COC(=O)CCCCCCCCCCCCCCC)CCC1)CCCC2
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C26H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-26(28)29-23-24-18-17-22-27-21-16-15-19-25(24)27/h24-25H,2-23H2,1H3/t24-,25+/m0/s1
• InChIKey: YLWCISRZRCPRIT-LOSJGSFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl hexadecanoate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl hexadecanoate

Database IDs

• PubChem SID: 164245939
• PubChem CID: 16397416

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.521603
• LogD (pH = 7.4): 5.9599686
• Log P: 7.8415737
• Molar Refractivity: 123.8352 cm^3
• Polarizability: 49.47616 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds