A1EIW
Summary
| Name: | SN38 glucuronide |
| Synonyms: | (2S,3S,4S,5R,6S)-6-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Formula: | C28 H28 N2 O11 |
| Formal charge: | 0 |
| Formula weight: | 568.529 Da |
| Component type: | non-polymer |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H28N2O11/c1-3-12-13-7-11(40-26-22(33)20(31)21(32)23(41-26)25(35)36)5-6-17(13)29-19-14(12)9-30-18(19)8-16-15(24(30)34)10-39-27(37)28(16,38)4-2/h5-8,20-23,26,31-33,38H,3-4,9-10H2,1-2H3,(H,35,36)/t20-,21-,22+,23-,26+,28-/m0/s1 |
| InChIKey | InChI | 1.06 | SSJQVDUAKDRWTA-CAYKMONMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(O)=O)cc15)[C@@](O)(CC)C(=O)OC4 |
| SMILES | CACTVS | 3.385 | CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(O[CH]6O[CH]([CH](O)[CH](O)[CH]6O)C(O)=O)cc15)[C](O)(CC)C(=O)OC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1c2cc(ccc2nc3c1CN4C3=CC5=C(C4=O)COC(=O)[C@@]5(CC)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1c2cc(ccc2nc3c1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)O)OC6C(C(C(C(O6)C(=O)O)O)O)O |
