DRA
Summary
| Name: | 11-DEOXY-BETA-RHODOMYCIN |
| Formula: | C40 H51 N O14 |
| Formal charge: | 0 |
| Formula weight: | 769.831 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1S,3R,4R)-3-ethyl-3,4,10,12-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2R,6R)-6-methyl-5-oxotetrahydro-2H-pyran-2-yl]-alpha-L-arabino-hexopyranosyl}-3-(dimethylamino)-alpha-L-lyxo-hexopyranoside |
| OpenEye OEToolkits | 1.5.0 | (7S,9R,10R)-7-[(2R,4S,5S,6S)-4-dimethylamino-5-[(2S,4S,5R,6S)-4-hydroxy-6-methyl-5-[(2R,6R)-6-methyl-5-oxo-oxan-2-yl]oxy-oxan-2-yl]oxy-6-methyl-oxan-2-yl]oxy-9-ethyl-4,6,9,10-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C2c1cc7c(c(O)c1C(=O)c3c2cccc3O)C(OC6OC(C(OC5OC(C(OC4OC(C(=O)CC4)C)C(O)C5)C)C(N(C)C)C6)C)CC(O)(CC)C7O |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@@H](O[C@H]4CCC(=O)[C@@H](C)O4)[C@H](C)O3)[C@H](C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)cccc7C(=O)c6cc5[C@H]1O |
| SMILES | CACTVS | 3.341 | CC[C]1(O)C[CH](O[CH]2C[CH]([CH](O[CH]3C[CH](O)[CH](O[CH]4CCC(=O)[CH](C)O4)[CH](C)O3)[CH](C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)cccc7C(=O)c6cc5[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@]1(C[C@@H](c2c(cc3c(c2O)C(=O)c4c(cccc4O)C3=O)[C@H]1O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7CCC(=O)[C@H](O7)C)O)N(C)C)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC1(CC(c2c(cc3c(c2O)C(=O)c4c(cccc4O)C3=O)C1O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)N(C)C)O |
| InChI | InChI | 1.03 | InChI=1S/C40H51NO14/c1-7-40(49)16-27(32-22(39(40)48)13-21-33(36(32)47)35(46)31-20(34(21)45)9-8-10-25(31)43)53-29-14-23(41(5)6)37(18(3)51-29)55-30-15-26(44)38(19(4)52-30)54-28-12-11-24(42)17(2)50-28/h8-10,13,17-19,23,26-30,37-39,43-44,47-49H,7,11-12,14-16H2,1-6H3/t17-,18+,19+,23+,26+,27+,28+,29+,30+,37-,38+,39-,40-/m1/s1 |
| InChIKey | InChI | 1.03 | OQDCVONZQOVIMP-UNQJTBPASA-N |
