M6F
概要
| 表記: | (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,10,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-6-(prop-2-yn-1-yloxy)oxacyclotetradecan-4-yl {3-[N'-(methylcarbamoyl)carbamimidamido]propyl}carbamate |
| 組成式: | C31 H55 N5 O10 |
| 電荷: | 0 |
| 化学式量: | 657.796 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,10,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-6-(prop-2-yn-1-yloxy)oxacyclotetradecan-4-yl {3-[N'-(methylcarbamoyl)carbamimidamido]propyl}carbamate (non-preferred name) |
| OpenEye OEToolkits | 1.9.2 | [(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-3,5,7,9,11,13-hexamethyl-7,10,12,13-tetrakis(oxidanyl)-2-oxidanylidene-6-prop-2-ynoxy-1-oxacyclotetradec-4-yl] N-[3-[[N-(methylcarbamoyl)carbamimidoyl]amino]propyl]carbamate |
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 | 12.01 | N(C(=O)OC1C(C(=O)OC(CC)C(C)(O)C(O)C(C(O)C(C)CC(C(C1C)OCC#C)(O)C)C)C)CCCN\C(=N)NC(=O)NC |
| InChI | InChI | 1.03 | InChI=1S/C31H55N5O10/c1-10-15-44-25-19(5)23(46-29(41)35-14-12-13-34-27(32)36-28(40)33-9)20(6)26(39)45-21(11-2)31(8,43)24(38)18(4)22(37)17(3)16-30(25,7)42/h1,17-25,37-38,42-43H,11-16H2,2-9H3,(H,35,41)(H4,32,33,34,36,40)/t17-,18+,19+,20-,21-,22+,23+,24-,25-,30-,31-/m1/s1 |
| InChIKey | InChI | 1.03 | BOCNNNRHDZJQLM-BKUHWZEQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCNC(=N)NC(=O)NC)[C@H](C)[C@@H](OCC#C)[C@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@]1(C)O |
| SMILES | CACTVS | 3.385 | CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCNC(=N)NC(=O)NC)[CH](C)[CH](OCC#C)[C](C)(O)C[CH](C)[CH](O)[CH](C)[CH](O)[C]1(C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | [H]/N=C(\NCCCNC(=O)O[C@H]1[C@@H]([C@H]([C@](C[C@H]([C@@H]([C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H]1C)CC)(C)O)O)C)O)C)(C)O)OCC#C)C)/NC(=O)NC |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCC1C(C(C(C(C(CC(C(C(C(C(C(=O)O1)C)OC(=O)NCCCNC(=N)NC(=O)NC)C)OCC#C)(C)O)C)O)C)O)(C)O |
