tert-butyl (4S,5R)-4-[({bis[1-(2-nitrophenyl)ethoxy]phosphoryl}oxy)methyl]-2,2-dimethyl-5-[(1E)-pentadec-1-en-1-yl]-1,3-oxazolidine-3-carboxylate

• ChemBase ID: 162650
• Molecular Formular: C42H64N3O11P
• Molecular Mass: 817.944821
• Monoisotopic Mass: 817.42784651
• SMILES: N1([C@H]([C@H](OC1(C)C)/C=C/CCCCCCCCCCCCC)COP(=O)(OC(c1ccccc1[N+](=O)[O-])C)OC(c1c(cccc1)[N+](=O)[O-])C)C(=O)OC(C)(C)C
• Canonical SMILES: CCCCCCCCCCCCC/C=C/[C@H]1OC(N([C@H]1COP(=O)(OC(c1ccccc1[N+](=O)[O-])C)OC(c1ccccc1[N+](=O)[O-])C)C(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C42H64N3O11P/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-30-39-38(43(42(7,8)53-39)40(46)54-41(4,5)6)31-52-57(51,55-32(2)34-26-22-24-28-36(34)44(47)48)56-33(3)35-27-23-25-29-37(35)45(49)50/h21-30,32-33,38-39H,9-20,31H2,1-8H3/b30-21+/t32?,33?,38-,39+,57?/m0/s1
• InChIKey: IPVZPYOMIGPVKC-IHELDSHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (4S,5R)-4-[({bis[1-(2-nitrophenyl)ethoxy]phosphoryl}oxy)methyl]-2,2-dimethyl-5-[(1E)-pentadec-1-en-1-yl]-1,3-oxazolidine-3-carboxylate
• IUPAC Traditional name: tert-butyl (4S,5R)-4-[({bis[1-(2-nitrophenyl)ethoxy]phosphoryl}oxy)methyl]-2,2-dimethyl-5-[(1E)-pentadec-1-en-1-yl]-1,3-oxazolidine-3-carboxylate
• Synonyms: (4S,5R)-4-[[[Bis[1-(2-nitrophenyl)ethoxy]phosphinyl]oxy]methyl]-2,2-dimethyl-5-(1E)-1-pentadecen-1-yl-3-oxazolidinecarboxylic Acid 1,1-Dimethylethyl Ester; N-tert-Butyloxycarbonyl-D-erythro-sphingosine-2,3-N,O-acetonide-1-phosphate Bis[1-(2-nitrophenyl)ethyl]ester

Database IDs

• CAS Number: 207516-26-5
• PubChem SID: 162256785
• PubChem CID: 71314174

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 12.136072
• LogD (pH = 7.4): 12.136072
• Log P: 12.136072
• Molar Refractivity: 221.6672 cm^3
• Polarizability: 85.91927 Å^3
• Polar Surface Area: 175.17 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Light Yellow Oil

DETAILS

Toronto Research Chemicals - B667790

A protected Sphingosine. Intermediate in the preparation of a photolyzable derivative of sphingosine.