MNG
Summary
| Name: | MENOGARIL |
| Formula: | C28 H31 N O10 |
| Formal charge: | 0 |
| Formula weight: | 541.546 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R,3S,4R,5R,6R,11R,13R)-4-(dimethylamino)-3,5,8,10,13-pentahydroxy-11-methoxy-6,13-dimethyl-3,4,5,6,11,12,13,14-octahydro-2H-2,6-epoxytetraceno[1,2-b]oxocine-9,16-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C4c3c(O)cc1c(OC2OC1(C(O)C(N(C)C)C2O)C)c3C(=O)c5cc6c(c(O)c45)C(OC)CC(O)(C)C6 |
| SMILES_CANONICAL | CACTVS | 3.341 | CO[C@@H]1C[C@](C)(O)Cc2cc3C(=O)c4c5O[C@@H]6O[C@@](C)([C@H](O)[C@H]([C@@H]6O)N(C)C)c5cc(O)c4C(=O)c3c(O)c12 |
| SMILES | CACTVS | 3.341 | CO[CH]1C[C](C)(O)Cc2cc3C(=O)c4c5O[CH]6O[C](C)([CH](O)[CH]([CH]6O)N(C)C)c5cc(O)c4C(=O)c3c(O)c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@]1(Cc2cc3c(c(c2[C@@H](C1)OC)O)C(=O)c4c(cc5c(c4C3=O)O[C@H]6[C@H]([C@@H]([C@H]([C@@]5(O6)C)O)N(C)C)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1(Cc2cc3c(c(c2C(C1)OC)O)C(=O)c4c(cc5c(c4C3=O)OC6C(C(C(C5(O6)C)O)N(C)C)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C28H31NO10/c1-27(36)8-10-6-11-16(21(32)15(10)14(9-27)37-5)22(33)17-13(30)7-12-24(18(17)20(11)31)38-26-23(34)19(29(3)4)25(35)28(12,2)39-26/h6-7,14,19,23,25-26,30,32,34-36H,8-9H2,1-5H3/t14-,19+,23+,25-,26-,27-,28-/m1/s1 |
| InChIKey | InChI | 1.03 | LWYJUZBXGAFFLP-OCNCTQISSA-N |
