EGZ
Summary
| Name: | (3~{R},5~{R},6~{S},7~{S},8~{R},13~{S})-5-(hydroxymethyl)-7-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-oxidanyl-11-oxidanylidene-2,4-dioxa-9-thia-12-azatricyclo[8.4.0.0^{3,8}]tetradec-1(10)-ene-13-carboxylic acid |
| Formula: | C18 H25 N O13 S |
| Formal charge: | 0 |
| Formula weight: | 495.455 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (3~{R},5~{R},6~{S},7~{S},8~{R},13~{S})-5-(hydroxymethyl)-7-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-oxidanyl-11-oxidanylidene-2,4-dioxa-9-thia-12-azatricyclo[8.4.0.0^{3,8}]tetradec-1(10)-ene-13-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C18H25NO13S/c20-2-6-8(22)10(24)11(25)17(30-6)32-12-9(23)7(3-21)31-18-14(12)33-13-5(29-18)1-4(16(27)28)19-15(13)26/h4,6-12,14,17-18,20-25H,1-3H2,(H,19,26)(H,27,28)/t4-,6+,7+,8-,9-,10-,11+,12-,14+,17-,18+/m0/s1 |
| InChIKey | InChI | 1.03 | KSBRDJCDBWXRJR-MOOBIBRYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H]3OC4=C(S[C@H]23)C(=O)N[C@@H](C4)C(O)=O)[C@H](O)[C@@H](O)[C@H]1O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH]3OC4=C(S[CH]23)C(=O)N[CH](C4)C(O)=O)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C1[C@H](NC(=O)C2=C1O[C@@H]3[C@H](S2)[C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | C1C(NC(=O)C2=C1OC3C(S2)C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)C(=O)O |
