A1EX8
Summary
| Name: | (R)-2'-(methylsulfonyl)-11-(2-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)thio)ethoxy)-2,3,6,7-tetrahydro-1H,5H-spiro[benzo[5,6]chromeno[2,3-f]pyrido[3,2,1-ij]quinoline-9,1'-isoindolin]-3'-one |
| Formula: | C39 H40 N2 O10 S2 |
| Formal charge: | 0 |
| Formula weight: | 760.872 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/C39H40N2O10S2/c1-53(47,48)41-37(46)24-7-2-3-9-27(24)39(41)28-18-22-6-4-14-40-15-5-8-25(32(22)40)36(28)50-29-13-11-21-10-12-23(19-26(21)31(29)39)49-16-17-52-38-35(45)34(44)33(43)30(20-42)51-38/h2-3,7,9-13,18-19,30,33-35,38,42-45H,4-6,8,14-17,20H2,1H3/t30-,33+,34+,35-,38+,39-/m1/s1 |
| InChIKey | InChI | 1.06 | KMAZTXIXDHWLMF-LFFVMWEWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)N1C(=O)c2ccccc2[C@]13c4cc5CCCN6CCCc(c4Oc7ccc8ccc(OCCS[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)cc8c37)c56 |
| SMILES | CACTVS | 3.385 | C[S](=O)(=O)N1C(=O)c2ccccc2[C]13c4cc5CCCN6CCCc(c4Oc7ccc8ccc(OCCS[CH]9O[CH](CO)[CH](O)[CH](O)[CH]9O)cc8c37)c56 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)N1C(=O)c2ccccc2[C@]13c4cc5c6c(c4Oc7c3c8cc(ccc8cc7)OCCS[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)CCCN6CCC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)N1C(=O)c2ccccc2C13c4cc5c6c(c4Oc7c3c8cc(ccc8cc7)OCCSC9C(C(C(C(O9)CO)O)O)O)CCCN6CCC5 |
