IE3
Summary
| Name: | [3-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-4-methoxy-phenyl]-(3,4,5-trimethoxyphenyl)methanone |
| Formula: | C23 H28 O10 S |
| Formal charge: | 0 |
| Formula weight: | 496.527 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [3-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-4-methoxy-phenyl]-(3,4,5-trimethoxyphenyl)methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H28O10S/c1-29-13-6-5-11(18(25)12-7-14(30-2)22(32-4)15(8-12)31-3)9-17(13)34-23-21(28)20(27)19(26)16(10-24)33-23/h5-9,16,19-21,23-24,26-28H,10H2,1-4H3/t16-,19+,20+,21-,23+/m1/s1 |
| InChIKey | InChI | 1.06 | MGBZLSXWJZVCBJ-YNIWLMFPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=O)c3cc(OC)c(OC)c(OC)c3 |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1S[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)C(=O)c3cc(OC)c(OC)c(OC)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)c3cc(c(c(c3)OC)OC)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1SC2C(C(C(C(O2)CO)O)O)O)C(=O)c3cc(c(c(c3)OC)OC)OC |
