5R6
Summary
| Name: | Nogalamycin RO |
| Formula: | C35 H41 N O14 |
| Formal charge: | 0 |
| Formula weight: | 699.698 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 | 1.03 | InChI=1S/C35H41NO14/c1-12-27(39)18(38)10-20(47-12)48-19-11-34(2,45)26(33(44)46-6)13-7-14-23(29(41)22(13)19)30(42)24-17(37)8-15-31(25(24)28(14)40)49-21-9-16(36(4)5)32(43)35(15,3)50-21/h7-8,12,16,18-21,26-27,32,37-39,41,43,45H,9-11H2,1-6H3/t12-,16-,18-,19-,20-,21+,26-,27-,32-,34-,35+/m0/s1 |
| InChIKey | InChI | 1.03 | CRWWSIJFHVGVFW-PDUKGOLSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@@H]1c2cc3C(=O)c4c5O[C@H]6C[C@@H]([C@H](O)[C@](C)(O6)c5cc(O)c4C(=O)c3c(O)c2[C@H](C[C@]1(C)O)O[C@H]7C[C@H](O)[C@@H](O)[C@H](C)O7)N(C)C |
| SMILES | CACTVS | 3.385 | COC(=O)[CH]1c2cc3C(=O)c4c5O[CH]6C[CH]([CH](O)[C](C)(O6)c5cc(O)c4C(=O)c3c(O)c2[CH](C[C]1(C)O)O[CH]7C[CH](O)[CH](O)[CH](C)O7)N(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2C[C@]([C@@H](c3c2c(c4c(c3)C(=O)c5c(c(cc6c5O[C@H]7C[C@@H]([C@@H]([C@@]6(O7)C)O)N(C)C)O)C4=O)O)C(=O)OC)(C)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | CC1C(C(CC(O1)OC2CC(C(c3c2c(c4c(c3)C(=O)c5c(c(cc6c5OC7CC(C(C6(O7)C)O)N(C)C)O)C4=O)O)C(=O)OC)(C)O)O)O |
