FUV
Summary
| Name: | (5aR,9aR)-2-chloro-11-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5a,6,9,9a-tetrahydrodibenzo[b,f][1,4]oxazepine |
| Formula: | C23 H28 Cl N3 O7 |
| Formal charge: | 0 |
| Formula weight: | 493.937 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5aR,9aR)-2-chloro-11-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5a,6,9,9a-tetrahydrodibenzo[b,f][1,4]oxazepine |
| OpenEye OEToolkits | 2.0.6 | (2~{S},3~{S},4~{S},5~{R},6~{R})-6-[4-[(4~{a}~{R},11~{a}~{R})-8-chloranyl-1,4,4~{a},11~{a}-tetrahydrobenzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(C5C(C(C(C(N1CCN(CC1)C=4c2c(ccc(c2)Cl)OC3C(CC=CC3)N=4)O5)O)O)O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C23H28ClN3O7/c24-12-5-6-15-13(11-12)21(25-14-3-1-2-4-16(14)33-15)26-7-9-27(10-8-26)22-19(30)17(28)18(29)20(34-22)23(31)32/h1-2,5-6,11,14,16-20,22,28-30H,3-4,7-10H2,(H,31,32)/t14-,16-,17+,18+,19-,20+,22-/m1/s1 |
| InChIKey | InChI | 1.03 | OXNRDDVCZKYHOL-IBISMJPWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)N2CCN(CC2)C3=N[C@@H]4CC=CC[C@H]4Oc5ccc(Cl)cc35 |
| SMILES | CACTVS | 3.385 | O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)N2CCN(CC2)C3=N[CH]4CC=CC[CH]4Oc5ccc(Cl)cc35 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc2c(cc1Cl)C(=N[C@@H]3CC=CC[C@H]3O2)N4CCN(CC4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc2c(cc1Cl)C(=NC3CC=CCC3O2)N4CCN(CC4)C5C(C(C(C(O5)C(=O)O)O)O)O |
