DM3
概要
| 表記: | 6-DEOXYDAUNOMYCIN |
| 組成式: | C27 H29 N O9 |
| 電荷: | 0 |
| 化学式量: | 511.52 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-acetyl-3,12-dihydroxy-10-methoxy-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-9-ethanoyl-6,9-dihydroxy-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=C2c1cc5c(c(O)c1C(=O)c3c2cccc3OC)C(OC4OC(C(O)C(N)C4)C)CC(O)(C(=O)C)C5 |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1cccc2C(=O)c3cc4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O |
| SMILES | CACTVS | 3.341 | COc1cccc2C(=O)c3cc4C[C](O)(C[CH](O[CH]5C[CH](N)[CH](O)[CH](C)O5)c4c(O)c3C(=O)c12)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(c3)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)C)O)N)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1C(C(CC(O1)OC2CC(Cc3c2c(c4c(c3)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)C)O)N)O |
| InChI | InChI | 1.03 | InChI=1S/C27H29NO9/c1-11-23(30)16(28)8-19(36-11)37-18-10-27(34,12(2)29)9-13-7-15-22(25(32)20(13)18)26(33)21-14(24(15)31)5-4-6-17(21)35-3/h4-7,11,16,18-19,23,30,32,34H,8-10,28H2,1-3H3/t11-,16-,18-,19-,23+,27-/m0/s1 |
| InChIKey | InChI | 1.03 | ZCLQMQOBRBUQOR-GRRPPOEGSA-N |
