MOU
概要
| 表記: | (1S,4R,5R,9S,11S)-2-({[(2S,5R,6R,7R,9S,10R)-2-(7-CARBOXYHEPTYL)-6-HYDROXY-10-METHOXY-9-METHYL-3-OXO-1,4,8-TRIOXASPIRO[4 .5]DEC-7-YL]OXY}METHYL)-9-FORMYL-13-ISOPROPYL-5-METHYLTETRACYCLO[7.4.0.02,11.04.8]TRIDEC-12-ENE-1-CARBOXYLIC ACID |
| 別名: | MORINIAFUNGIN |
| 組成式: | C37 H54 O12 |
| 電荷: | 0 |
| 化学式量: | 690.817 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 | (1R,2S,4R,5R,8R,9S,11R)-2-({[(2S,5R,6R,7R,9R,10R)-2-(7-carboxyheptyl)-6-hydroxy-10-methoxy-9-methyl-3-oxo-1,4,8-trioxaspiro[4.5]dec-7-yl]oxy}methyl)-9-formyl-5-methyl-13-(1-methylethyl)tetracyclo[7.4.0.0~2,11~.0~4,8~]tridec-12-ene-1-carboxylic acid (non-preferred name) |
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=CC41CC2C=C(C(C)C)C1(C(=O)O)C2(CC3C(C)CCC34)COC6OC(C)C(OC)C5(OC(=O)C(O5)CCCCCCCC(=O)O)C6O |
| SMILES_CANONICAL | CACTVS | 3.341 | CO[C@@H]1[C@@H](C)O[C@@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]5(C[C@@H]2C=C(C(C)C)[C@@]35C(O)=O)C=O)[C@@H](O)[C@]16O[C@@H](CCCCCCCC(O)=O)C(=O)O6 |
| SMILES | CACTVS | 3.341 | CO[CH]1[CH](C)O[CH](OC[C]23C[CH]4[CH](C)CC[CH]4[C]5(C[CH]2C=C(C(C)C)[C]35C(O)=O)C=O)[CH](O)[C]16O[CH](CCCCCCCC(O)=O)C(=O)O6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5[C@H]([C@@]6([C@@H]([C@H](O5)C)OC)O[C@H](C(=O)O6)CCCCCCCC(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1CCC2C1CC3(C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)COC5C(C6(C(C(O5)C)OC)OC(C(=O)O6)CCCCCCCC(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C37H54O12/c1-20(2)26-15-23-16-34(18-38)25-14-13-21(3)24(25)17-35(23,36(26,34)33(43)44)19-46-32-29(41)37(30(45-5)22(4)47-32)48-27(31(42)49-37)11-9-7-6-8-10-12-28(39)40/h15,18,20-25,27,29-30,32,41H,6-14,16-17,19H2,1-5H3,(H,39,40)(H,43,44)/t21-,22-,23+,24-,25-,27+,29-,30-,32-,34+,35+,36+,37-/m1/s1 |
| InChIKey | InChI | 1.03 | UDEBDAZBOLNLCQ-FTMOPRGTSA-N |
