VM6
概要
| 表記: | 3-[(2E)-2-{(3Z,5E)-5-[1-(3-hydroxypropyl)-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene]pent-3-en-1-ylidene}-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl]propyl dihydrogen phosphite |
| 組成式: | C31 H41 N2 O5 P |
| 電荷: | 0 |
| 化学式量: | 552.641 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 | 3-[(2E)-2-{(3Z,5E)-5-[1-(3-hydroxypropyl)-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene]pent-3-en-1-ylidene}-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl]propyl dihydrogen phosphate |
| OpenEye OEToolkits | 2.0.7 | 3-[(2~{E})-2-[(~{Z},5~{E})-5-[3,3-dimethyl-1-(3-oxidanylpropyl)indol-2-ylidene]pent-3-enylidene]-3,3-dimethyl-indol-1-yl]propyl dihydrogen phosphate |
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 | CC1(C)c2ccccc2N(CCCO)\C1=C\C=C/C\C=C1\N(CCCOP(=O)(O)O)c2ccccc2C1(C)C |
| InChI | InChI | 1.06 | InChI=1S/C31H41N2O5P/c1-30(2)24-14-8-10-16-26(24)32(20-12-22-34)28(30)18-6-5-7-19-29-31(3,4)25-15-9-11-17-27(25)33(29)21-13-23-38-39(35,36)37/h5-6,8-11,14-19,34H,7,12-13,20-23H2,1-4H3,(H2,35,36,37)/b6-5-,28-18+,29-19+ |
| InChIKey | InChI | 1.06 | JZJHOUUCIMFVDB-LBWZNSRUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)/C(=C\C\C=C/C=C2/N(CCCO)c3ccccc3C2(C)C)N(CCCO[P](O)(O)=O)c4ccccc14 |
| SMILES | CACTVS | 3.385 | CC1(C)C(=CCC=CC=C2N(CCCO)c3ccccc3C2(C)C)N(CCCO[P](O)(O)=O)c4ccccc14 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC\1(c2ccccc2N(/C1=C/C/C=C\C=C\3/C(c4ccccc4N3CCCO)(C)C)CCCOP(=O)(O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(c2ccccc2N(C1=CCC=CC=C3C(c4ccccc4N3CCCO)(C)C)CCCOP(=O)(O)O)C |
