tert-butyl N-[(2S,3R)-1,3-bis({[bis(2-cyanoethoxy)phosphoryl]oxy})octadecan-2-yl]carbamate

• ChemBase ID: 162648
• Molecular Formular: C35H61N5O10P2
• Molecular Mass: 773.833862
• Monoisotopic Mass: 773.38936644
• SMILES: O(C[C@@H]([C@@H](CCCCCCCCCCCCCCC)OP(=O)(OCCC#N)OCCC#N)NC(=O)OC(C)(C)C)P(=O)(OCCC#N)OCCC#N
• Canonical SMILES: CCCCCCCCCCCCCCC[C@H]([C@@H](NC(=O)OC(C)(C)C)COP(=O)(OCCC#N)OCCC#N)OP(=O)(OCCC#N)OCCC#N
• InChI: InChI=1S/C35H61N5O10P2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-33(50-52(43,46-29-20-25-38)47-30-21-26-39)32(40-34(41)49-35(2,3)4)31-48-51(42,44-27-18-23-36)45-28-19-24-37/h32-33H,5-22,27-31H2,1-4H3,(H,40,41)/t32-,33+/m0/s1
• InChIKey: XZUIAARMSMTWOD-JHOUSYSJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S,3R)-1,3-bis({[bis(2-cyanoethoxy)phosphoryl]oxy})octadecan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S,3R)-1,3-bis({[bis(2-cyanoethoxy)phosphoryl]oxy})octadecan-2-yl]carbamate
• Synonyms: N-tert-Butyloxycarbonyl-D-erythro-dihydro-D-sphingosine-1,3-di-O-(phosphate Dicyanoethyl Ester)

Database IDs

• PubChem SID: 162256783
• PubChem CID: 71314173

CALCULATED PROPERTIES

• Acid pKa: 10.913351
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 6.6211805
• LogD (pH = 7.4): 6.621064
• Log P: 6.621182
• Molar Refractivity: 194.5306 cm^3
• Polarizability: 77.39385 Å^3
• Polar Surface Area: 223.01 Å^2
• Rotatable Bonds: 35
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B667775

Side product in the preparation of sphingosine 1-phosphate analogs.