tert-butyl N-[(2S,3R,4E)-3-hydroxy-1-(triphenylmethoxy)octadec-4-en-2-yl]carbamate

• ChemBase ID: 163469
• Molecular Formular: C42H59NO4
• Molecular Mass: 641.92216
• Monoisotopic Mass: 641.44440937
• SMILES: C(CCCCCCCCCCC/C=C/[C@H]([C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C)O)C
• Canonical SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)OC(C)(C)C)COC(c1ccccc1)(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C42H59NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-26-33-39(44)38(43-40(45)47-41(2,3)4)34-46-42(35-27-20-17-21-28-35,36-29-22-18-23-30-36)37-31-24-19-25-32-37/h17-33,38-39,44H,5-16,34H2,1-4H3,(H,43,45)/b33-26+/t38-,39+/m0/s1
• InChIKey: CCYBTOBZKHQOTF-RWQHBJBPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S,3R,4E)-3-hydroxy-1-(triphenylmethoxy)octadec-4-en-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S,3R,4E)-3-hydroxy-1-(triphenylmethoxy)octadec-4-en-2-yl]carbamate
• Synonyms: [(1S,2R,3E)-2-Hydroxy-1-[(triphenylmethoxy)methyl]-3-heptadecenyl]carbamic Acid 1,1-Dimethylethyl Ester; (2S,3R,4E)-2-tert-Butyloxycarbonylamino-1-triphenylmethyloxy-4-octadecen-2-ol

Database IDs

• CAS Number: 299172-62-6
• PubChem SID: 162257604
• PubChem CID: 46783569

CALCULATED PROPERTIES

• Acid pKa: 13.756671
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 11.858759
• LogD (pH = 7.4): 11.858759
• Log P: 11.858759
• Molar Refractivity: 196.5664 cm^3
• Polarizability: 76.73168 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Colourless Oil