DMM
概要
| 表記: | 3'-DESAMINO-3'-(2-METHOXY-4-MORPHOLINYL)-DOXORUBICIN |
| 組成式: | C32 H37 N O13 |
| 電荷: | 0 |
| 化学式量: | 643.635 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | (1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-[(2S)-2-methoxymorpholin-4-yl]-alpha-L-lyxo-hexopyranoside |
| OpenEye OEToolkits | 1.5.0 | (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyethanoyl)-7-[(2R,4S,5S,6S)-5-hydroxy-4-[(2S,4S)-2-methoxymorpholin-4-yl]-6-methyl-oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 10.04 | O=C2c1c(O)c6c(c(O)c1C(=O)c3cccc(OC)c23)CC(O)(C(=O)CO)CC6OC5OC(C)C(O)C(N4CCOC(OC)C4)C5 |
| SMILES_CANONICAL | CACTVS | 3.341 | CO[C@@H]1CN(CCO1)[C@H]2C[C@@H](O[C@@H](C)[C@H]2O)O[C@H]3C[C@@](O)(Cc4c(O)c5C(=O)c6cccc(OC)c6C(=O)c5c(O)c34)C(=O)CO |
| SMILES | CACTVS | 3.341 | CO[CH]1CN(CCO1)[CH]2C[CH](O[CH](C)[CH]2O)O[CH]3C[C](O)(Cc4c(O)c5C(=O)c6cccc(OC)c6C(=O)c5c(O)c34)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(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)CO)O)[N@]6CCO[C@@H](C6)OC)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1C(C(CC(O1)OC2CC(Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)CO)O)N6CCOC(C6)OC)O |
| InChI | InChI | 1.03 | InChI=1S/C32H37NO13/c1-14-27(36)17(33-7-8-44-22(12-33)43-3)9-21(45-14)46-19-11-32(41,20(35)13-34)10-16-24(19)31(40)26-25(29(16)38)28(37)15-5-4-6-18(42-2)23(15)30(26)39/h4-6,14,17,19,21-22,27,34,36,38,40-41H,7-13H2,1-3H3/t14-,17-,19-,21-,22-,27+,32-/m0/s1 |
| InChIKey | InChI | 1.03 | CTMCWCONSULRHO-UHQPFXKFSA-N |
