9H-fluoren-9-ylmethyl N-[(2S,3R,4E)-3-hydroxy-1-(triphenylmethoxy)octadec-4-en-2-yl]carbamate

• ChemBase ID: 169343
• Molecular Formular: C52H61NO4
• Molecular Mass: 764.04504
• Monoisotopic Mass: 763.46005944
• SMILES: O(C[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)COC(c1ccccc1)(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C52H61NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-38-50(54)49(53-51(55)56-39-48-46-36-26-24-34-44(46)45-35-25-27-37-47(45)48)40-57-52(41-28-17-14-18-29-41,42-30-19-15-20-31-42)43-32-21-16-22-33-43/h14-38,48-50,54H,2-13,39-40H2,1H3,(H,53,55)/b38-23+/t49-,50+/m0/s1
• InChIKey: FXCYMYUQVFQARY-PYOAXZJUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl N-[(2S,3R,4E)-3-hydroxy-1-(triphenylmethoxy)octadec-4-en-2-yl]carbamate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl N-[(2S,3R,4E)-3-hydroxy-1-(triphenylmethoxy)octadec-4-en-2-yl]carbamate
• Synonyms: Fmoc-1-triphenylmethyl-4-octadecen-1,3-diol

Database IDs

• CAS Number: 676485-56-6
• PubChem SID: 162263475
• PubChem CID: 71316917

CALCULATED PROPERTIES

• Acid pKa: 13.75543
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 13.99069
• LogD (pH = 7.4): 13.99069
• Log P: 13.99069
• Molar Refractivity: 235.7732 cm^3
• Polarizability: 92.95735 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Crystalline Solid