F4X
Summary
| Name: | 8-[2-[(E)-2-[4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]ethenyl]-3,3-dimethyl-indol-1-ium-1-yl]octanoic acid |
| Formula: | C32 H42 N O8 |
| Formal charge: | 1 |
| Formula weight: | 568.678 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 8-[2-[(~{E})-2-[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]ethenyl]-3,3-dimethyl-indol-1-ium-1-yl]octanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C32H41NO8/c1-32(2)23-10-7-8-11-24(23)33(19-9-5-3-4-6-12-27(35)36)26(32)18-15-21-13-16-22(17-14-21)40-31-30(39)29(38)28(37)25(20-34)41-31/h7-8,10-11,13-18,25,28-31,34,37-39H,3-6,9,12,19-20H2,1-2H3/p+1/b18-15+/t25-,28+,29+,30-,31-/m1/s1 |
| InChIKey | InChI | 1.03 | XYRPYNRUMDVKEZ-ZUPFTECCSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)c2ccccc2[N+](=C1\C=C\c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)CCCCCCCC(O)=O |
| SMILES | CACTVS | 3.385 | CC1(C)c2ccccc2[N+](=C1C=Cc3ccc(O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)cc3)CCCCCCCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1(c2ccccc2[N+](=C1/C=C/c3ccc(cc3)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)CCCCCCCC(=O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(c2ccccc2[N+](=C1C=Cc3ccc(cc3)OC4C(C(C(C(O4)CO)O)O)O)CCCCCCCC(=O)O)C |
