V66
概要
| 表記: | tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-23-oxa-6,9,14,21,22-pentaazabicyclo[18.2.1]tricosa-1(22),20-dien-4-yl]carbamate |
| 組成式: | C30 H50 N6 O7 |
| 電荷: | 0 |
| 化学式量: | 606.754 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 | tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-23-oxa-6,9,14,21,22-pentaazabicyclo[18.2.1]tricosa-1(22),20-dien-4-yl]carbamate |
| OpenEye OEToolkits | 1.9.2 | tert-butyl N-[(11S,14S,17S)-14-(cyclohexylmethyl)-11-(hydroxymethyl)-8,13,16-tris(oxidanylidene)-23-oxa-7,12,15,21,22-pentazabicyclo[18.2.1]tricosa-1(22),20-dien-17-yl]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 | O=C(OC(C)(C)C)NC2C(=O)NC(CC1CCCCC1)C(NC(CCC(NCCCCCc3nnc(CC2)o3)=O)CO)=O |
| InChI | InChI | 1.03 | InChI=1S/C30H50N6O7/c1-30(2,3)43-29(41)34-22-14-16-26-36-35-25(42-26)12-8-5-9-17-31-24(38)15-13-21(19-37)32-28(40)23(33-27(22)39)18-20-10-6-4-7-11-20/h20-23,37H,4-19H2,1-3H3,(H,31,38)(H,32,40)(H,33,39)(H,34,41)/t21-,22-,23-/m0/s1 |
| InChIKey | InChI | 1.03 | MQJMFPBPVUONNJ-VABKMULXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)OC(=O)N[C@H]1CCc2oc(CCCCCNC(=O)CC[C@@H](CO)NC(=O)[C@H](CC3CCCCC3)NC1=O)nn2 |
| SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)N[CH]1CCc2oc(CCCCCNC(=O)CC[CH](CO)NC(=O)[CH](CC3CCCCC3)NC1=O)nn2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)(C)OC(=O)N[C@H]1CCc2nnc(o2)CCCCCNC(=O)CC[C@H](NC(=O)[C@@H](NC1=O)CC3CCCCC3)CO |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)(C)OC(=O)NC1CCc2nnc(o2)CCCCCNC(=O)CCC(NC(=O)C(NC1=O)CC3CCCCC3)CO |
