A1A44
Summary
| Name: | N-{(2S,4R,5S)-2-hydroxy-2-oxo-4-[(1E,7Z)-tetradeca-1,7-dien-1-yl]-1,3,2lambda~5~-dioxaphosphinan-5-yl}dodecanamide |
| Formula: | C29 H56 N O5 P |
| Formal charge: | 0 |
| Formula weight: | 529.732 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-{(2S,4R,5S)-2-hydroxy-2-oxo-4-[(1E)-tetradec-1-en-1-yl]-1,3,2lambda~5~-dioxaphosphinan-5-yl}dodecanamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(4~{R},5~{S})-2-oxidanyl-2-oxidanylidene-4-[(~{E})-tetradec-1-enyl]-1,3,2$l^{5}-dioxaphosphinan-5-yl]dodecanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=P1(O)OCC(NC(=O)CCCCCCCCCCC)C(/C=C/CCCCCCCCCCCC)O1 |
| InChI | InChI | 1.06 | InChI=1S/C29H56NO5P/c1-3-5-7-9-11-13-14-15-17-18-20-22-24-28-27(26-34-36(32,33)35-28)30-29(31)25-23-21-19-16-12-10-8-6-4-2/h22,24,27-28H,3-21,23,25-26H2,1-2H3,(H,30,31)(H,32,33)/b24-22+/t27-,28+/m0/s1 |
| InChIKey | InChI | 1.06 | WCWADZSYRHRKHD-LVDQGNEYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCC/C=C/[C@H]1O[P](O)(=O)OC[C@@H]1NC(=O)CCCCCCCCCCC |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCC=C[CH]1O[P](O)(=O)OC[CH]1NC(=O)CCCCCCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCC/C=C/[C@@H]1[C@H](COP(=O)(O1)O)NC(=O)CCCCCCCCCCC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCC=CC1C(COP(=O)(O1)O)NC(=O)CCCCCCCCCCC |
