3IY
Summary
| Name: | [(2~{R})-1-dodecanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propan-2-yl] (8~{Z},11~{Z},14~{Z},24~{Z},27~{Z})-triaconta-8,11,14,24,27-pentaenoate |
| Formula: | C50 H91 N O8 P |
| Formal charge: | 1 |
| Formula weight: | 865.233 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4R,7R,16Z,19Z,22Z,32Z,35Z)-7-[(dodecanoyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-3,5,8-trioxa-4lambda~5~-phosphaoctatriaconta-16,19,22,32,35-pentaen-1-aminium |
| OpenEye OEToolkits | 2.0.7 | 2-[[(2~{R})-3-dodecanoyloxy-2-[(8~{Z},11~{Z},14~{Z},24~{Z},27~{Z})-triaconta-8,11,14,24,27-pentaenoyl]oxy-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C[N+](C)(C)CCOP(O)(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCCCCC/C=C\C/C=C\CC |
| InChI | InChI | 1.03 | InChI=1S/C50H90NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-15-13-11-9-7-2/h8,10,14,16,25-26,28-29,31-32,48H,6-7,9,11-13,15,17-24,27,30,33-47H2,1-5H3/p+1/b10-8-,16-14-,26-25-,29-28-,32-31-/t48-/m1/s1 |
| InChIKey | InChI | 1.03 | JZJDDTSQGYPVAU-XFFLUJDDSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C/C/C=C\C\C=C/CCCCCCCC\C=C/C\C=C/CC |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCC=CCC=CCCCCCCCCC=CCC=CCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCCCCC/C=C\C/C=C\CC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCC=CCC=CCCCCCCCCC=CCC=CCC |
