AKA
Summary
| Name: | 10-DECARBOXYMETHYLACLACINOMYCIN A (DCMAA) |
| Synonyms: | 10-{4-DIMETHYLAMINO-5-[4-HYDROXY-6-METHYL-5-(6-METHYL-5-OXO-TETRAHYDRO-PYRAN-2-YLOXY)-TETRAHYDRO-PYRANE-2-YLOXY]-6-METH YL-TETRAHYDRO-PYRAN-2-YLOXY}-8-ETHYL-1,8,11-TRIHYDROXY-7,8,9,10-TETRAHYDRO-NAPHTHACENE-5,12-DIONE |
| Formula: | C40 H51 N O13 |
| Formal charge: | 0 |
| Formula weight: | 753.832 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1S,3S)-3-ethyl-3,10,12-trihydroxy-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]-beta-L-arabino-hexopyranosyl}-3-(dimethylamino)-alpha-L-lyxo-hexopyranoside |
| OpenEye OEToolkits | 1.5.0 | (7S,9S)-7-[(2R,4S,5S,6S)-4-dimethylamino-5-[(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-trihydroxy-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)C7 |
| 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)c6cc5C1 |
| 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)c6cc5C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@@]1(Cc2cc3c(c(c2[C@H](C1)O[C@H]4C[C@@H]([C@@H]([C@@H](O4)C)OC5C[C@@H]([C@H]([C@@H](O5)C)O[C@H]6CCC(=O)[C@H](O6)C)O)N(C)C)O)C(=O)c7c(cccc7O)C3=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC1(Cc2cc3c(c(c2C(C1)OC4CC(C(C(O4)C)OC5CC(C(C(O5)C)OC6CCC(=O)C(O6)C)O)N(C)C)O)C(=O)c7c(cccc7O)C3=O)O |
| InChI | InChI | 1.03 | InChI=1S/C40H51NO13/c1-7-40(48)16-21-13-23-34(37(47)33-22(35(23)45)9-8-10-26(33)43)36(46)32(21)28(17-40)52-30-14-24(41(5)6)38(19(3)50-30)54-31-15-27(44)39(20(4)51-31)53-29-12-11-25(42)18(2)49-29/h8-10,13,18-20,24,27-31,38-39,43-44,46,48H,7,11-12,14-17H2,1-6H3/t18-,19+,20+,24+,27+,28+,29+,30+,31-,38-,39+,40+/m1/s1 |
| InChIKey | InChI | 1.03 | OXPCRXLITLBLEY-ZVNFQBCFSA-N |
