A1EMQ
Summary
| Name: | 8-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)-6-[(2~{S},3~{R},4~{S},5~{S})-3,4,5-tris(oxidanyl)oxan-2-yl]chromen-4-one |
| Synonyms: | Isoschaftoside |
| Formula: | C26 H28 O14 |
| Formal charge: | 0 |
| Formula weight: | 564.492 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 8-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)-6-[(2~{S},3~{R},4~{S},5~{S})-3,4,5-tris(oxidanyl)oxan-2-yl]chromen-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1 |
| InChIKey | InChI | 1.06 | OVMFOVNOXASTPA-VYUBKLCTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c4C(=O)C=C(Oc24)c5ccc(O)cc5 |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2c(O)c([CH]3OC[CH](O)[CH](O)[CH]3O)c(O)c4C(=O)C=C(Oc24)c5ccc(O)cc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C2=CC(=O)c3c(c(c(c(c3O2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C2=CC(=O)c3c(c(c(c(c3O2)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(CO5)O)O)O)O)O |
