QJB
Summary
| Name: | 2-[(2~{S},3~{S},4~{R},4~{a}~{S},10~{a}~{S})-2-methyl-3,4-bis(oxidanyl)-3,4,4~{a},10~{a}-tetrahydro-2~{H}-pyrano[2,3-b][1,4]benzoxathiin-7-yl]-~{N}-(3-oxidanylpropyl)ethanamide |
| Formula: | C17 H23 N O6 S |
| Formal charge: | 0 |
| Formula weight: | 369.433 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[(2~{S},3~{S},4~{R},4~{a}~{S},10~{a}~{S})-2-methyl-3,4-bis(oxidanyl)-3,4,4~{a},10~{a}-tetrahydro-2~{H}-pyrano[2,3-b][1,4]benzoxathiin-7-yl]-~{N}-(3-oxidanylpropyl)ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C17H23NO6S/c1-9-14(21)15(22)16-17(23-9)24-11-4-3-10(7-12(11)25-16)8-13(20)18-5-2-6-19/h3-4,7,9,14-17,19,21-22H,2,5-6,8H2,1H3,(H,18,20)/t9-,14+,15+,16-,17-/m0/s1 |
| InChIKey | InChI | 1.03 | REDZBLYPLDKUEX-SSFHUKSJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1O[C@H]2Oc3ccc(CC(=O)NCCCO)cc3S[C@H]2[C@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | C[CH]1O[CH]2Oc3ccc(CC(=O)NCCCO)cc3S[CH]2[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1[C@H]([C@H]([C@H]2[C@@H](O1)Oc3ccc(cc3S2)CC(=O)NCCCO)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(C(C2C(O1)Oc3ccc(cc3S2)CC(=O)NCCCO)O)O |
