A1D74
Summary
| Name: | (2~{R})-2-[2-[(5~{R},6~{R},7~{S},9~{S},11~{R},16~{R},18~{S},19~{S})-6-[(3~{R})-3-carboxy-5-oxidanyl-5-oxidanylidene-pentanoyl]oxy-19-(hexacosanoylamino)-5,9-dimethyl-11,16,18-tris(oxidanyl)icosan-7-yl]oxy-2-oxidanylidene-ethyl]butanedioic acid |
| Formula: | C60 H109 N O16 |
| Formal charge: | 0 |
| Formula weight: | 1100.505 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-[2-[(5~{R},6~{R},7~{S},9~{S},11~{R},16~{R},18~{S},19~{S})-6-[(3~{R})-3-carboxy-5-oxidanyl-5-oxidanylidene-pentanoyl]oxy-19-(hexacosanoylamino)-5,9-dimethyl-11,16,18-tris(oxidanyl)icosan-7-yl]oxy-2-oxidanylidene-ethyl]butanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C60H109NO16/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-36-53(65)61-46(5)51(64)43-50(63)35-32-31-34-49(62)37-44(3)38-52(76-56(70)41-47(59(72)73)39-54(66)67)58(45(4)33-9-7-2)77-57(71)42-48(60(74)75)40-55(68)69/h44-52,58,62-64H,6-43H2,1-5H3,(H,61,65)(H,66,67)(H,68,69)(H,72,73)(H,74,75)/t44-,45+,46-,47+,48+,49+,50+,51-,52-,58+/m0/s1 |
| InChIKey | InChI | 1.06 | SQAICXZBHATPGC-QYGMVJDMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)[C@@H](O)C[C@H](O)CCCC[C@@H](O)C[C@H](C)C[C@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C)CCCC |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](C)[CH](O)C[CH](O)CCCC[CH](O)C[CH](C)C[CH](OC(=O)C[CH](CC(O)=O)C(O)=O)[CH](OC(=O)C[CH](CC(O)=O)C(O)=O)[CH](C)CCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)[C@H](C[C@@H](CCCC[C@H](C[C@H](C)C[C@@H]([C@@H]([C@H](C)CCCC)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(C)C(CC(CCCCC(CC(C)CC(C(C(C)CCCC)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O)O)O)O |
