NGP
Summary
| Name: | NOGALAMYCIN (PROTONATED FORM) |
| Formula: | C39 H52 N O16 |
| Formal charge: | 1 |
| Formula weight: | 790.827 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R,3S,4R,5R,6R,10aS,11S,13S,14R,15aS)-11-[(6-deoxy-3-C-methyl-2,3,4-tri-O-methyl-alpha-L-mannopyranosyl)oxy]-3,5,8,10,13-pentahydroxy-14-(methoxycarbonyl)-N,N,6,13-tetramethyl-9,16-dioxo-3,4,5,6,9,10a,11,12,13,14,15a,16-dodecahydro-2H-2,6-epoxytetraceno[1,2-b]oxocin-4-aminium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OC)C3C1=CC7C(=C(O)C1C(OC2OC(C)C(OC)C(OC)(C)C2OC)CC3(O)C)C(=O)c6c(O)cc4c(OC5OC4(C(O)C(C5O)[NH+](C)C)C)c6C7=O |
| SMILES_CANONICAL | CACTVS | 3.341 | CO[C@H]1[C@H](C)O[C@@H](O[C@H]2C[C@](C)(O)[C@H](C(=O)OC)C3=C[C@@H]4C(=O)c5c6O[C@@H]7O[C@@](C)([C@H](O)[C@H]([C@@H]7O)[NH+](C)C)c6cc(O)c5C(=O)C4=C(O)[C@H]23)[C@H](OC)[C@]1(C)OC |
| SMILES | CACTVS | 3.341 | CO[CH]1[CH](C)O[CH](O[CH]2C[C](C)(O)[CH](C(=O)OC)C3=C[CH]4C(=O)c5c6O[CH]7O[C](C)([CH](O)[CH]([CH]7O)[NH+](C)C)c6cc(O)c5C(=O)C4=C(O)[CH]23)[CH](OC)[C]1(C)OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H]1[C@@H]([C@@]([C@H]([C@@H](O1)O[C@H]2C[C@]([C@@H](C3=CC4C(=O)c5c(c(cc6c5O[C@H]7[C@H]([C@@H]([C@H]([C@@]6(O7)C)O)[NH+](C)C)O)O)C(=O)C4=C(C23)O)C(=O)OC)(C)O)OC)(C)OC)OC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1C(C(C(C(O1)OC2CC(C(C3=CC4C(=O)c5c(c(cc6c5OC7C(C(C(C6(O7)C)O)[NH+](C)C)O)O)C(=O)C4=C(C23)O)C(=O)OC)(C)O)OC)(C)OC)OC |
| InChI | InChI | 1.03 | InChI=1S/C39H51NO16/c1-14-32(49-7)39(4,52-10)33(50-8)36(53-14)54-19-13-37(2,48)24(34(47)51-9)15-11-16-21(27(43)20(15)19)28(44)22-18(41)12-17-30(23(22)26(16)42)55-35-29(45)25(40(5)6)31(46)38(17,3)56-35/h11-12,14,16,19-20,24-25,29,31-33,35-36,41,43,45-46,48H,13H2,1-10H3/p+1/t14-,16-,19-,20-,24-,25-,29-,31+,32-,33-,35+,36-,37-,38+,39+/m0/s1 |
| InChIKey | InChI | 1.03 | NXHOGSUAUGLOER-JRDTZGCNSA-O |
