(2S,3R,4E)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-1-(triphenylmethoxy)octadec-4-en-3-yl benzoate

• ChemBase ID: 169326
• Molecular Formular: C59H65NO5
• Molecular Mass: 868.1511
• Monoisotopic Mass: 867.48627419
• SMILES: O(C[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)OC(=O)c1ccccc1)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)OC(=O)c1ccccc1
• InChI: InChI=1S/C59H65NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-26-43-56(65-57(61)46-31-18-14-19-32-46)55(60-58(62)63-44-54-52-41-29-27-39-50(52)51-40-28-30-42-53(51)54)45-64-59(47-33-20-15-21-34-47,48-35-22-16-23-36-48)49-37-24-17-25-38-49/h14-43,54-56H,2-13,44-45H2,1H3,(H,60,62)/b43-26+/t55-,56+/m0/s1
• InChIKey: BTKRHFDEJQUAFS-RDNJYIFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4E)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-1-(triphenylmethoxy)octadec-4-en-3-yl benzoate
• IUPAC Traditional name: (2S,3R,4E)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-1-(triphenylmethoxy)octadec-4-en-3-yl benzoate
• Synonyms: [(1S,2R,3E)-2-(Benzoyloxy)-1-[(triphenylmethoxy)methyl]-3-heptadecenyl]carbamic Acid 9H-Fluoren-9-ylmethyl Ester; Fmoc-3-benzoyl-1-triphenylmethyl-erythro-sphingosine

Database IDs

• CAS Number: 676485-57-7
• PubChem SID: 162263458
• PubChem CID: 71316910

CALCULATED PROPERTIES

• Acid pKa: 13.826913
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 16.48599
• LogD (pH = 7.4): 16.48599
• Log P: 16.48599
• Molar Refractivity: 265.5952 cm^3
• Polarizability: 104.50757 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 27
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol