A1I09
Summary
| Name: | Clincelin |
| Synonyms: | 2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloranyl-1-[[(2S,4R)-1-methyl-4-propyl-pyrrolidin-2-yl]carbonylamino]propyl]-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylethyl 2-oxidanylbenzoate |
| Formula: | C26 H39 Cl N2 O8 S |
| Formal charge: | 0 |
| Formula weight: | 575.114 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[(1~{S},2~{S})-2-chloranyl-1-[[(2~{S},4~{R})-1-methyl-4-propyl-pyrrolidin-2-yl]carbonylamino]propyl]-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylethyl 2-oxidanylbenzoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C26H39ClN2O8S/c1-4-7-15-12-17(29(3)13-15)24(34)28-19(14(2)27)23-21(32)20(31)22(33)26(37-23)38-11-10-36-25(35)16-8-5-6-9-18(16)30/h5-6,8-9,14-15,17,19-23,26,30-33H,4,7,10-13H2,1-3H3,(H,28,34)/t14-,15+,17-,19+,20-,21+,22+,23+,26+/m0/s1 |
| InChIKey | InChI | 1.06 | PUOVWKKWTASHAN-VSDRAVLQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SCCOC(=O)c3ccccc3O)[C@H](O)[C@@H](O)[C@H]2O |
| SMILES | CACTVS | 3.385 | CCC[CH]1C[CH](N(C)C1)C(=O)N[CH]([CH](C)Cl)[CH]2O[CH](SCCOC(=O)c3ccccc3O)[CH](O)[CH](O)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SCCOC(=O)c3ccccc3O)O)O)O)[C@H](C)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SCCOC(=O)c3ccccc3O)O)O)O)C(C)Cl |
