F6L
Summary
| Name: | 4-[[2-[(E)-2-[4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]methyl]benzoic acid |
| Formula: | C32 H34 N O8 |
| Formal charge: | 1 |
| Formula weight: | 560.614 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[[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]methyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C32H33NO8/c1-32(2)23-5-3-4-6-24(23)33(17-20-7-12-21(13-8-20)30(38)39)26(32)16-11-19-9-14-22(15-10-19)40-31-29(37)28(36)27(35)25(18-34)41-31/h3-16,25,27-29,31,34-37H,17-18H2,1-2H3/p+1/b16-11+/t25-,27+,28+,29-,31-/m1/s1 |
| InChIKey | InChI | 1.03 | ZRXNUVMWWIBYNP-BARJCIPKSA-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)Cc5ccc(cc5)C(O)=O |
| SMILES | CACTVS | 3.385 | CC1(C)c2ccccc2[N+](=C1C=Cc3ccc(O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)cc3)Cc5ccc(cc5)C(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)Cc5ccc(cc5)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(c2ccccc2[N+](=C1C=Cc3ccc(cc3)OC4C(C(C(C(O4)CO)O)O)O)Cc5ccc(cc5)C(=O)O)C |
