5KZ
Summary
| Name: | (1S)-2,3,4,6-tetra-O-acetyl-1,5-anhydro-1-{[5-(sulfamoyloxy)pentyl]sulfamoyl}-D-allitol |
| Formula: | C19 H32 N2 O14 S2 |
| Formal charge: | 0 |
| Formula weight: | 576.592 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S)-2,3,4,6-tetra-O-acetyl-1,5-anhydro-1-{[5-(sulfamoyloxy)pentyl]sulfamoyl}-D-allitol |
| OpenEye OEToolkits | 1.9.2 | [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-(5-sulfamoyloxypentylsulfamoyl)oxan-2-yl]methyl ethanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(OC(C(C(C1OC(C)=O)OC(=O)C)OC(=O)C)COC(=O)C)S(=O)(=O)NCCCCCOS(=O)(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C19H32N2O14S2/c1-11(22)30-10-15-16(32-12(2)23)17(33-13(3)24)18(34-14(4)25)19(35-15)36(26,27)21-8-6-5-7-9-31-37(20,28)29/h15-19,21H,5-10H2,1-4H3,(H2,20,28,29)/t15-,16-,17-,18-,19+/m1/s1 |
| InChIKey | InChI | 1.03 | CXIJBWKOZIQDPV-NNIGNNQHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)[S](=O)(=O)NCCCCCO[S](N)(=O)=O |
| SMILES | CACTVS | 3.385 | CC(=O)OC[CH]1O[CH]([CH](OC(C)=O)[CH](OC(C)=O)[CH]1OC(C)=O)[S](=O)(=O)NCCCCCO[S](N)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(=O)OC[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)S(=O)(=O)NCCCCCOS(=O)(=O)N)OC(=O)C)OC(=O)C)OC(=O)C |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(=O)OCC1C(C(C(C(O1)S(=O)(=O)NCCCCCOS(=O)(=O)N)OC(=O)C)OC(=O)C)OC(=O)C |
