RSD
Summary
| Name: | RESPINOMYCIN D |
| Formula: | C51 H75 N2 O22 |
| Formal charge: | 1 |
| Formula weight: | 1068.141 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R,3S,4S,5S,6R,6aS,8aR,12S,13S,14R,15R)-14-[(6-deoxy-3-C-methyl-2-O-methyl-alpha-L-mannopyranosyl)oxy]-3,12,15-trihydroxy-13-methoxy-N,N,6,12-tetramethyl-9,16-dioxo-5-{[2,3,6-trideoxy-4-O-(6-deoxy-3-C-methyl-2-O-methyl-alpha-L-mannopyranosyl)-3-methyl-3-nitro-beta-D-ribo-hexopyranosyl]oxy}-3,4,5,6,6a,8a,9,10,11,12,13,14,15,16-tetradecahydro-2H-2,6-epoxytetraceno[1,2-b]oxocin-4-aminium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | [O-][N+](=O)C2(C)CC(OC(C)C2OC1OC(C)C(O)C(O)(C)C1OC)OC5C(C(O)C4OC3=C6C(=O)C9=C(C(=O)C6C=CC3C5(O4)C)CC8=C(C(OC7OC(C)C(O)C(O)(C)C7OC)C(OC)C(O)(C)C8)C9O)[NH+](C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CO[C@H]1[C@@H](O[C@@H](C)[C@H](O)[C@@]1(C)O)O[C@H]2[C@H](OC)[C@@](C)(O)CC3=C2[C@@H](O)C4=C(C3)C(=O)[C@@H]5C=C[C@H]6C(=C5C4=O)O[C@@H]7O[C@@]6(C)[C@@H](O[C@H]8C[C@@](C)([C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@](C)(O)[C@H]9OC)[C@@H](C)O8)[N+]([O-])=O)[C@H]([C@@H]7O)[NH+](C)C |
| SMILES | CACTVS | 3.341 | CO[CH]1[CH](O[CH](C)[CH](O)[C]1(C)O)O[CH]2[CH](OC)[C](C)(O)CC3=C2[CH](O)C4=C(C3)C(=O)[CH]5C=C[CH]6C(=C5C4=O)O[CH]7O[C]6(C)[CH](O[CH]8C[C](C)([CH](O[CH]9O[CH](C)[CH](O)[C](C)(O)[CH]9OC)[CH](C)O8)[N+]([O-])=O)[CH]([CH]7O)[NH+](C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H]1[C@@H]([C@@]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@](CC3=C2C(C4=C(C3)C(=O)C5C=CC6C(=C5C4=O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@]6(O7)C)O[C@H]8C[C@]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@]([C@H]([C@@H](O9)C)O)(C)O)OC)(C)[N+](=O)[O-])[NH+](C)C)O)O)(C)O)OC)OC)(C)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1C(C(C(C(O1)OC2C(C(CC3=C2C(C4=C(C3)C(=O)C5C=CC6C(=C5C4=O)OC7C(C(C(C6(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)C)O)(C)O)OC)(C)[N+](=O)[O-])[NH+](C)C)O)O)(C)O)OC)OC)(C)O)O |
| InChI | InChI | 1.03 | InChI=1S/C51H74N2O22/c1-19-37(58)49(6,61)42(66-12)45(69-19)73-36-27-22(17-48(5,60)41(36)65-11)16-24-28(32(27)55)33(56)29-23(31(24)54)14-15-25-35(29)72-44-34(57)30(52(9)10)40(51(25,8)75-44)71-26-18-47(4,53(63)64)39(21(3)68-26)74-46-43(67-13)50(7,62)38(59)20(2)70-46/h14-15,19-21,23,25-26,30,32,34,36-46,55,57-62H,16-18H2,1-13H3/p+1/t19-,20-,21+,23+,25-,26-,30-,32+,34-,36+,37-,38-,39+,40-,41-,42-,43-,44+,45-,46-,47-,48-,49+,50+,51+/m0/s1 |
| InChIKey | InChI | 1.03 | FSWSNADWNSVMLC-CABLNRLVSA-O |
