DM9
Summary
| Name: | N-HYDROXYMETHYL-N-(2-METHOXYETHYL)-DAUNOMYCIN |
| Formula: | C31 H39 N O12 |
| Formal charge: | 0 |
| Formula weight: | 617.641 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1S,3S)-3-acetyl-3,5,6,11,12-pentahydroxy-10-methoxy-1,2,3,4-tetrahydrotetracen-1-yl 2,3,6-trideoxy-3-[(hydroxymethyl)(2-methoxyethyl)amino]-alpha-L-lyxo-hexopyranoside |
| OpenEye OEToolkits | 1.5.0 | 1-[(2S,4S)-2,5,6,11,12-pentahydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-(hydroxymethyl-(2-methoxyethyl)amino)-6-methyl-oxan-2-yl]oxy-7-methoxy-3,4-dihydro-1H-tetracen-2-yl]ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(C)C5(O)CC(OC1OC(C(O)C(N(CCOC)CO)C1)C)c4c(O)c3c(O)c2c(OC)cccc2c(O)c3c(O)c4C5 |
| SMILES_CANONICAL | CACTVS | 3.341 | COCCN(CO)[C@H]1C[C@@H](O[C@@H](C)[C@H]1O)O[C@H]2C[C@@](O)(Cc3c(O)c4c(O)c5cccc(OC)c5c(O)c4c(O)c23)C(C)=O |
| SMILES | CACTVS | 3.341 | COCCN(CO)[CH]1C[CH](O[CH](C)[CH]1O)O[CH]2C[C](O)(Cc3c(O)c4c(O)c5cccc(OC)c5c(O)c4c(O)c23)C(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)c(c5cccc(c5c4O)OC)O)O)(C(=O)C)O)[N@@](CCOC)CO)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1C(C(CC(O1)OC2CC(Cc3c2c(c4c(c3O)c(c5cccc(c5c4O)OC)O)O)(C(=O)C)O)N(CCOC)CO)O |
| InChI | InChI | 1.03 | InChI=1S/C31H39NO12/c1-14-26(35)18(32(13-33)8-9-41-3)10-21(43-14)44-20-12-31(40,15(2)34)11-17-23(20)30(39)25-24(28(17)37)27(36)16-6-5-7-19(42-4)22(16)29(25)38/h5-7,14,18,20-21,26,33,35-40H,8-13H2,1-4H3/t14-,18-,20-,21-,26+,31-/m0/s1 |
| InChIKey | InChI | 1.03 | IURHBLXSEHXXFF-XGGCRALDSA-N |
