DM4
Summary
| Name: | 1-O-DEMETHYL-6-DEOXYDOXORUBICIN |
| Formula: | C26 H27 N O10 |
| Formal charge: | 0 |
| Formula weight: | 513.493 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1S,3S)-3,10,12-trihydroxy-3-(hydroxyacetyl)-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside |
| OpenEye OEToolkits | 1.5.0 | (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-oxan-2-yl]oxy-4,6,9-trihydroxy-9-(2-hydroxyethanoyl)-8,10-dihydro-7H-tetracene-5,12-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C2c1cc5c(c(O)c1C(=O)c3c2cccc3O)C(OC4OC(C(O)C(N)C4)C)CC(O)(C(=O)CO)C5 |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]2C[C@@](O)(Cc3cc4C(=O)c5cccc(O)c5C(=O)c4c(O)c23)C(=O)CO |
| SMILES | CACTVS | 3.341 | C[CH]1O[CH](C[CH](N)[CH]1O)O[CH]2C[C](O)(Cc3cc4C(=O)c5cccc(O)c5C(=O)c4c(O)c23)C(=O)CO |
| 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(c3)C(=O)c5cccc(c5C4=O)O)O)(C(=O)CO)O)N)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1C(C(CC(O1)OC2CC(Cc3c2c(c4c(c3)C(=O)c5cccc(c5C4=O)O)O)(C(=O)CO)O)N)O |
| InChI | InChI | 1.03 | InChI=1S/C26H27NO10/c1-10-22(31)14(27)6-18(36-10)37-16-8-26(35,17(30)9-28)7-11-5-13-21(24(33)19(11)16)25(34)20-12(23(13)32)3-2-4-15(20)29/h2-5,10,14,16,18,22,28-29,31,33,35H,6-9,27H2,1H3/t10-,14-,16-,18-,22+,26-/m0/s1 |
| InChIKey | InChI | 1.03 | ROILTUODAPUWLG-NRFWZUBKSA-N |
