ethyl (3R)-3-hydroxy-2-{[(1S,2S,3Z,5S)-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-ylidene]amino}-15-methylhexadecanoate

• ChemBase ID: 170784
• Molecular Formular: C29H53NO4
• Molecular Mass: 479.73542
• Monoisotopic Mass: 479.39745918
• SMILES: C1([C@H]2C/C(=N/C([C@H](O)CCCCCCCCCCCC(C)C)C(=O)OCC)/[C@]([C@@H]1C2)(O)C)(C)C
• Canonical SMILES: CCOC(=O)C([C@@H](CCCCCCCCCCCC(C)C)O)/N=C\1/C[C@H]2C[C@@H]([C@]1(C)O)C2(C)C
• InChI: InChI=1S/C29H53NO4/c1-7-34-27(32)26(30-25-20-22-19-24(28(22,4)5)29(25,6)33)23(31)18-16-14-12-10-8-9-11-13-15-17-21(2)3/h21-24,26,31,33H,7-20H2,1-6H3/b30-25-/t22-,23+,24-,26?,29-/m0/s1
• InChIKey: LDUSWUDQCQIEEW-OLUGRGPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (3R)-3-hydroxy-2-{[(1S,2S,3Z,5S)-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-ylidene]amino}-15-methylhexadecanoate
• IUPAC Traditional name: ethyl (3R)-3-hydroxy-2-{[(1S,2S,3Z,5S)-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-ylidene]amino}-15-methylhexadecanoate
• Synonyms: 3-Hydroxy-2-[(E)-[(1S,2S,5S)-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]hept-3-ylidene]amino]-15-methyl-hexadecanoic Acid Ethyl Ester

Database IDs

• PubChem SID: 164226694
• PubChem CID: 71749130

CALCULATED PROPERTIES

• Acid pKa: 13.52636
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 7.2357845
• LogD (pH = 7.4): 7.235905
• Log P: 7.2359066
• Molar Refractivity: 138.7897 cm^3
• Polarizability: 55.413166 Å^3
• Polar Surface Area: 79.12 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Light Yellow Oil