3VL
Summary
| Name: | methyl (1R,2R,4S)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate |
| Synonyms: | aclacinomycin T |
| Formula: | C30 H35 N O10 |
| Formal charge: | 0 |
| Formula weight: | 569.6 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl (1R,2R,4S)-2-ethyl-2,5,7-trihydroxy-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 | 1.7.6 | methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-6-methyl-5-oxidanyl-oxan-2-yl]oxy-2-ethyl-2,5,7-tris(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1H-tetracene-1-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC)C5c3cc2C(=O)c1cccc(O)c1C(=O)c2c(O)c3C(OC4OC(C(O)C(N(C)C)C4)C)CC5(O)CC |
| InChI | InChI | 1.03 | InChI=1S/C30H35NO10/c1-6-30(38)12-19(41-20-11-17(31(3)4)25(33)13(2)40-20)22-15(24(30)29(37)39-5)10-16-23(28(22)36)27(35)21-14(26(16)34)8-7-9-18(21)32/h7-10,13,17,19-20,24-25,32-33,36,38H,6,11-12H2,1-5H3/t13-,17-,19-,20-,24-,25+,30+/m0/s1 |
| InChIKey | InChI | 1.03 | LJZPVWKMAYDYAS-QKKPTTNWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | 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(O)cccc5C(=O)c4cc3[C@H]1C(=O)OC |
| SMILES | CACTVS | 3.385 | CC[C]1(O)C[CH](O[CH]2C[CH]([CH](O)[CH](C)O2)N(C)C)c3c(O)c4C(=O)c5c(O)cccc5C(=O)c4cc3[CH]1C(=O)OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@]1(C[C@@H](c2c(cc3c(c2O)C(=O)c4c(cccc4O)C3=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 | 1.7.6 | CCC1(CC(c2c(cc3c(c2O)C(=O)c4c(cccc4O)C3=O)C1C(=O)OC)OC5CC(C(C(O5)C)O)N(C)C)O |
