1K1
Summary
| Name: | [(2R)-1-[[(2R)-3-[(2S)-2,6-bis(azanyl)hexanoyl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (E)-octadec-9-enoate |
| Formula: | C46 H89 N2 O11 P |
| Formal charge: | 0 |
| Formula weight: | 877.179 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R})-1-[[(2~{R})-3-[(2~{S})-2,6-bis(azanyl)hexanoyl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{E})-octadec-9-enoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C46H89N2O11P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-35-45(51)59-42(39-55-44(50)34-29-27-25-23-21-19-16-14-12-10-8-6-4-2)40-58-60(53,54)57-38-41(49)37-56-46(52)43(48)33-31-32-36-47/h17-18,41-43,49H,3-16,19-40,47-48H2,1-2H3,(H,53,54)/b18-17+/t41-,42-,43+/m1/s1 |
| InChIKey | InChI | 1.03 | RAZCYGDQUBGNGD-FLVJYVQPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@H](O)COC(=O)[C@@H](N)CCCCN)OC(=O)CCCCCCC\C=C\CCCCCCCC |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)COC(=O)[CH](N)CCCCN)OC(=O)CCCCCCCC=CCCCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)[C@H](CCCCN)N)O)OC(=O)CCCCCCC/C=C/CCCCCCCC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COC(=O)C(CCCCN)N)O)OC(=O)CCCCCCCC=CCCCCCCCC |
