RQ0
Summary
| Name: | 2-azanyl-5-[(2~{E},6~{E},8~{E},10~{E},12~{E},14~{E},18~{E},22~{E},26~{E},30~{E},34~{E})-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,8,10,12,14,18,22,26,30,34,38-dodecaenyl]-3-methoxy-6-methyl-cyclohexa-2,5-diene-1,4-dione |
| Formula: | C58 H85 N O3 |
| Formal charge: | 0 |
| Formula weight: | 844.3 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-azanyl-5-[(2~{E},6~{E},8~{E},10~{E},12~{E},14~{E},18~{E},22~{E},26~{E},30~{E},34~{E})-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,8,10,12,14,18,22,26,30,34,38-dodecaenyl]-3-methoxy-6-methyl-cyclohexa-2,5-diene-1,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C58H85NO3/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)56(60)55(59)58(62-13)57(54)61/h20-21,23,25,27,29,31,33,35-39,41H,14-19,22,24,26,28,30,32,34,40,42,59H2,1-13H3/b36-20+,38-21+,44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+ |
| InChIKey | InChI | 1.03 | WXESXKLCRFKYIR-NBYUNPNPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC1=C(N)C(=O)C(=C(C/C=C(C)/CC/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/CC\C=C(C)\CC/C=C(C)/CC\C=C(C)\CC\C=C(C)\CC\C=C(C)\CCC=C(C)C)C1=O)C |
| SMILES | CACTVS | 3.385 | COC1=C(N)C(=O)C(=C(CC=C(C)CCC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C1=O)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=C(C(=O)C(=C(C1=O)N)OC)C/C=C(\C)/CC/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=C(C(=O)C(=C(C1=O)N)OC)CC=C(C)CCC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C |
