| Molecular Formula | C42H79NNaO10P |
| Canonicalized Compound | 1 |
| Compound Complexity | 986 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 2 |
| Rotatable Bond Count | 43 |
| Allowed IUPAC Name | sodium;[(2S)-2-amino-2-carboxy-ethyl] [(2R)-3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxy-propyl] phosphate |
| CAS-like Style IUPAC Name | sodium;[(2S)-2-amino-2-carboxyethyl] [(2R)-2-[(Z)-1-oxooctadec-9-enoxy]-3-(1-oxooctadecoxy)propyl] phosphate |
| Markup IUPAC Name | sodium;[(2<I>S</I>)-2-amino-2-carboxyethyl] [(2<I>R</I>)-3-octadecanoyloxy-2-[(<I>Z</I>)-octadec-9-enoyl]oxypropyl] phosphate |
| Preferred IUPAC Name | sodium;[(2S)-2-amino-2-carboxyethyl] [(2R)-3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate |
| Systematic IUPAC Name | sodium;[(2S)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl] [(2R)-3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxy-propyl] phosphate |
| Traditional IUPAC Name | sodium;[(2S)-2-amino-2-carboxy-ethyl] [(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-stearoyloxy-propyl] phosphate |
| Standard InChI | InChI=1S/C42H80NO10P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h18,20,38-39H,3-17,19,21-37,43H2,1-2H3,(H,46,47)(H,48,49);/q;+1/p-1/b20-18-;/t38-,39+;/m1./s1 |
| Standard InChIKey | ALPKKMIPHGSQRX-NJZWBUMZSA-M |
| Exact Mass | 811.53392900 |
| Molecular Weight | 812.0 |
| Canonical SMILES | CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCCCCCCCC.[Na+] |
| Isomeric SMILES | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCCCCC.[Na+] |
| Polar Surface Area Topological | 175 |
| MonoIsotopic Weight | 811.53392900 |
| Chemical Structure |  |
| Class | Specialty Materials |
