SAW
概要
表記: | (1R,3S,5R,7S)-N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]-3-hydroxytricyclo[3.3.1.1~3,7~]decane-1-carboxamide |
組成式: | C31 H45 N3 O4 S |
電荷: | 0 |
化学式量: | 555.772 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 | (1R,3S,5R,7S)-N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]-3-hydroxytricyclo[3.3.1.1~3,7~]decane-1-carboxamide |
OpenEye OEToolkits | 1.7.0 | (5S,7R)-N-[8-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]octyl]-3-hydroxy-adamantane-1-carboxamide |
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=S(=O)(c2c1cccc(N(C)C)c1ccc2)NCCCCCCCCNC(=O)C34CC5CC(O)(C3)CC(C4)C5 |
SMILES_CANONICAL | CACTVS | 3.370 | CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCNC(=O)[C]34C[C@@H]5[CH2][C@@H](C[C](O)(C5)C3)C4 |
SMILES | CACTVS | 3.370 | CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCNC(=O)[C]34C[CH]5[CH2][CH](C[C](O)(C5)C3)C4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCNC(=O)C34C[C@H]5C[C@@H](C3)CC(C5)(C4)O |
SMILES | OpenEye OEToolkits | 1.7.0 | CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCNC(=O)C34CC5CC(C3)CC(C5)(C4)O |
InChI | InChI | 1.03 | InChI=1S/C31H45N3O4S/c1-34(2)27-13-9-12-26-25(27)11-10-14-28(26)39(37,38)33-16-8-6-4-3-5-7-15-32-29(35)30-18-23-17-24(19-30)21-31(36,20-23)22-30/h9-14,23-24,33,36H,3-8,15-22H2,1-2H3,(H,32,35)/t23-,24+,30+,31- |
InChIKey | InChI | 1.03 | QYUIKZYGGOEEAP-DAYYVEFESA-N |