A1ELV
Summary
| Name: | Loganin |
| Synonyms: | methyl (1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate |
| Formula: | C17 H26 O10 |
| Formal charge: | 0 |
| Formula weight: | 390.382 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | methyl (1~{S},4~{a}~{S},6~{S},7~{R},7~{a}~{S})-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-methyl-6-oxidanyl-1,4~{a},5,6,7,7~{a}-hexahydrocyclopenta[c]pyran-4-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1 |
| InChIKey | InChI | 1.06 | AMBQHHVBBHTQBF-UOUCRYGSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](C)[C@@H](O)C[C@H]13 |
| SMILES | CACTVS | 3.385 | COC(=O)C1=CO[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH]3[CH](C)[CH](O)C[CH]13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O |
