EZ5
Summary
| Name: | ~{N}-[(2~{S})-2-[(1~{E},3~{R},4~{S},8~{R},9~{R},10~{R},11~{S},14~{S})-14-(methoxymethyl)-3,10-dimethyl-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(2-methylbut-3-en-2-yloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,9-bis(oxidanyl)-6-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]propyl]ethanamide |
| Formula: | C34 H55 N O10 |
| Formal charge: | 0 |
| Formula weight: | 637.801 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[(2~{S})-2-[(1~{E},3~{R},4~{S},8~{R},9~{R},10~{R},11~{S},14~{S})-14-(methoxymethyl)-3,10-dimethyl-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(2-methylbut-3-en-2-yloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,9-bis(oxidanyl)-6-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]propyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C34H55NO10/c1-9-33(5,6)43-16-24-28(39)29(40)30(41)32(44-24)45-31-26-22(17(2)14-35-19(4)36)12-25(37)34(26,7)13-23-20(15-42-8)10-11-21(23)18(3)27(31)38/h9,13,17-18,20-21,24-25,27-32,37-41H,1,10-12,14-16H2,2-8H3,(H,35,36)/b23-13-/t17-,18-,20-,21+,24-,25+,27-,28-,29+,30-,31-,32-,34+/m1/s1 |
| InChIKey | InChI | 1.03 | HCYVTSJOORQWMP-AHQPFIERSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC[C@H]/1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](O)[C@H]3O)C4=C(C[C@H](O)[C@]4(C)\C=C/12)[C@H](C)CNC(C)=O |
| SMILES | CACTVS | 3.385 | COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH](COC(C)(C)C=C)[CH](O)[CH](O)[CH]3O)C4=C(C[CH](O)[C]4(C)C=C12)[CH](C)CNC(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3([C@H](CC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(C)(C)C=C)O)O)O)[C@H](C)CNC(=O)C)O)C)COC |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1C2CCC(C2=CC3(C(CC(=C3C(C1O)OC4C(C(C(C(O4)COC(C)(C)C=C)O)O)O)C(C)CNC(=O)C)O)C)COC |
