E4Y
概要
| 表記: | (2R,4S)-N-butyl-4-[(4S,6R)-16-ethoxy-12-ethyl-6-methyl-2,13-dioxo-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-trien-4-yl]-4-hydroxy-2-methylbutanamide |
| 組成式: | C30 H49 N3 O5 |
| 電荷: | 0 |
| 化学式量: | 531.727 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 | (2R,4S)-N-butyl-4-[(4S,6R)-16-ethoxy-12-ethyl-6-methyl-2,13-dioxo-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-trien-4-yl]-4-hydroxy-2-methylbutanamide |
| OpenEye OEToolkits | 2.0.6 | (2~{R},4~{S})-~{N}-butyl-4-[(4~{S},6~{R})-16-ethoxy-12-ethyl-6-methyl-2,13-bis(oxidanylidene)-3,12-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-4-yl]-2-methyl-4-oxidanyl-butanamide |
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 | C2(CC(CCCCCN(C(=O)c1cc(cc(c1)OCC)C(N2)=O)CC)C)C(O)CC(C)C(NCCCC)=O |
| InChI | InChI | 1.03 | InChI=1S/C30H49N3O5/c1-6-9-14-31-28(35)22(5)17-27(34)26-16-21(4)13-11-10-12-15-33(7-2)30(37)24-18-23(29(36)32-26)19-25(20-24)38-8-3/h18-22,26-27,34H,6-17H2,1-5H3,(H,31,35)(H,32,36)/t21-,22-,26+,27+/m1/s1 |
| InChIKey | InChI | 1.03 | SQQOMEGTQPPAAA-SZUBIPLGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCN(CC)C(=O)c2cc(OCC)cc(c2)C(=O)N1 |
| SMILES | CACTVS | 3.385 | CCCCNC(=O)[CH](C)C[CH](O)[CH]1C[CH](C)CCCCCN(CC)C(=O)c2cc(OCC)cc(c2)C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCCNC(=O)[C@H](C)C[C@@H]([C@@H]1C[C@@H](CCCCCN(C(=O)c2cc(cc(c2)OCC)C(=O)N1)CC)C)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCCNC(=O)C(C)CC(C1CC(CCCCCN(C(=O)c2cc(cc(c2)OCC)C(=O)N1)CC)C)O |
