ERT
Summary
| Name: | METHYL (4R)-2-ETHYL-2,5,12-TRIHYDROXY-7-METHOXY-6,11-DIOXO-4-{[2,3,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-RIBO-HEXOPYRANOSYL]OXY}-1H,2H,3H,4H,6H,11H-TETRACENE-1-CARBOXYLATE |
| Synonyms: | 4-METHOXY-E-RHODOMYCIN T |
| Formula: | C31 H37 N O11 |
| Formal charge: | 0 |
| Formula weight: | 599.626 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | methyl (1R,2R,4S)-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-{[2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate |
| OpenEye OEToolkits | 1.5.0 | methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-dimethylamino-5-hydroxy-6-methyl-oxan-2-yl]oxy-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C2c1c(O)c5c(c(O)c1C(=O)c3cccc(OC)c23)C(C(=O)OC)C(O)(CC5OC4OC(C(O)C(N(C)C)C4)C)CC |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)N(C)C)c3c(O)c4C(=O)c5c(OC)cccc5C(=O)c4c(O)c3[C@H]1C(=O)OC |
| SMILES | CACTVS | 3.341 | CC[C]1(O)C[CH](O[CH]2C[CH]([CH](O)[CH](C)O2)N(C)C)c3c(O)c4C(=O)c5c(OC)cccc5C(=O)c4c(O)c3[CH]1C(=O)OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@]1(C[C@@H](c2c(c(c3c(c2O)C(=O)c4c(cccc4OC)C3=O)O)[C@H]1C(=O)OC)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N(C)C)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC1(CC(c2c(c(c3c(c2O)C(=O)c4c(cccc4OC)C3=O)O)C1C(=O)OC)OC5CC(C(C(O5)C)O)N(C)C)O |
| InChI | InChI | 1.03 | InChI=1S/C31H37NO11/c1-7-31(39)12-17(43-18-11-15(32(3)4)25(33)13(2)42-18)20-21(24(31)30(38)41-6)29(37)22-23(28(20)36)27(35)19-14(26(22)34)9-8-10-16(19)40-5/h8-10,13,15,17-18,24-25,33,36-37,39H,7,11-12H2,1-6H3/t13-,15-,17-,18-,24-,25+,31+/m0/s1 |
| InChIKey | InChI | 1.03 | XSSVYBYWQBNYOH-QJIXERIWSA-N |
