G9S
概要
表記: | S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] hexadecanethioate |
組成式: | C27 H53 N2 O8 P S |
電荷: | 0 |
化学式量: | 596.757 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 | S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] hexadecanethioate |
OpenEye OEToolkits | 2.0.6 | ~{S}-[2-[3-[[(2~{S})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] hexadecanethioate |
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 | C(NC(CCNC(C(C(C)(COP(O)(=O)O)C)O)=O)=O)CSC(CCCCCCCCCCCCCCC)=O |
InChI | InChI | 1.03 | InChI=1S/C27H53N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(31)39-21-20-28-23(30)18-19-29-26(33)25(32)27(2,3)22-37-38(34,35)36/h25,32H,4-22H2,1-3H3,(H,28,30)(H,29,33)(H2,34,35,36)/t25-/m1/s1 |
InChIKey | InChI | 1.03 | JSWBEHRITPIXLC-RUZDIDTESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O |
SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O |