1PO
概要
| 表記: | N-{(1E,4R,5R,7E,9S,10S,11S)-4,10-dimethoxy-11-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5,9-dimethyl-6-oxododeca-1,7-dien-1-yl}-N-methylformamide |
| 組成式: | C30 H45 N O7 |
| 電荷: | 0 |
| 化学式量: | 531.681 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 | N-{(1E,4R,5R,7E,9S,10S,11S)-4,10-dimethoxy-11-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5,9-dimethyl-6-oxododeca-1,7-dien-1-yl}-N-methylformamide |
| OpenEye OEToolkits | 1.7.6 | N-[(1E,4R,5R,7E,9S,10S,11S)-4,10-dimethoxy-11-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5,9-dimethyl-6-oxidanylidene-dodeca-1,7-dienyl]-N-methyl-methanamide |
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 | O=CN(\C=C\CC(OC)C(C(=O)\C=C\C(C)C(OC)C(C1OC(OCC1C)c2ccc(OC)cc2)C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C30H45NO7/c1-20(11-16-26(33)22(3)27(35-7)10-9-17-31(5)19-32)28(36-8)23(4)29-21(2)18-37-30(38-29)24-12-14-25(34-6)15-13-24/h9,11-17,19-23,27-30H,10,18H2,1-8H3/b16-11+,17-9+/t20-,21-,22-,23-,27+,28-,29-,30-/m0/s1 |
| InChIKey | InChI | 1.03 | NMVATSAEADBXDC-AUYAIVLXSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CO[C@H](C/C=C/N(C)C=O)[C@@H](C)C(=O)\C=C\[C@H](C)[C@H](OC)[C@H](C)[C@H]1O[C@H](OC[C@@H]1C)c2ccc(OC)cc2 |
| SMILES | CACTVS | 3.370 | CO[CH](CC=CN(C)C=O)[CH](C)C(=O)C=C[CH](C)[CH](OC)[CH](C)[CH]1O[CH](OC[CH]1C)c2ccc(OC)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]1CO[C@@H](O[C@@H]1[C@@H](C)[C@H]([C@@H](C)/C=C/C(=O)[C@H](C)[C@@H](C/C=C/N(C)C=O)OC)OC)c2ccc(cc2)OC |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1COC(OC1C(C)C(C(C)C=CC(=O)C(C)C(CC=CN(C)C=O)OC)OC)c2ccc(cc2)OC |
