| CAS Number | 201036-16-0 |
| Catalog Number | AG002D6H(AGN-PC-0QRUWI) |
| Chemical Name | 1,2-Diphytanoyl-sn-glycero-3-phosphoethanolamine |
| IUPAC Name | 2-azaniumylethyl [(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl] phosphate |
| InChI | InChI=1S/C45H90NO8P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)31-44(47)51-33-43(34-53-55(49,50)52-30-29-46)54-45(48)32-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-43H,11-34,46H2,1-10H3,(H,49,50)/t37?,38?,39?,40?,41?,42?,43-/m1/s1 |
| InChI Key | XLPHMKQBBCKEFO-DHYROEPTSA-N |
| MDL Number | MFCD00674318 |
| Molecular Formula | C45H90NO8P |
| Molecular Weight | 804.1718 |
| SMILES | CC(CCCC(CCCC(CCCC(C)C)C)C)CC(O[C@@H](COP(O)(OCCN)=O)COC(CC(CCCC(CCCC(CCCC(C)C)C)C)C)=O)=O |
| Synonyms | 4ME 16:0 PE, 1,2-diphytanoyl-sn-glycero-3-phosphoethanolamine, chloroform,
4ME 16:0 PE, 1,2-diphytanoyl-sn-glycero-3-phosphoethanolamine, powder,
201036-16-0,
Hexadecanoic acid, 3,7,11,15-tetramethyl-, 1,1'-[(1R)-1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]-1,2-ethanediyl] ester,
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| Complexity | 986 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 803.64g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 55 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 804.188g/mol |
| Monoisotopic Mass | 803.64g/mol |
| Rotatable Bond Count | 39 |
| Topological Polar Surface Area | 139A^2 |
| Undefined Atom Stereocenter Count | 6 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 14.8 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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