S1A
概要
表記: | SORAPHEN A |
組成式: | C29 H44 O8 |
電荷: | 0 |
化学式量: | 520.655 Da |
分子種別: | NON-POLYMER |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 10.04 | (1R,2S,5S,10S,11R,12E,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one (non-preferred name) |
OpenEye OEToolkits | 1.5.0 | (1R,2S,5S,10S,11R,12E,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one |
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 | 10.04 | O=C3OC(c1ccccc1)CCCCC(OC)C(OC)C=CC(C2OC(O)(C(OC)C(O)C2C)C3C)C |
SMILES_CANONICAL | CACTVS | 3.341 | CO[C@H]1CCCC[C@H](OC(=O)[C@@H](C)[C@@]2(O)O[C@@H]([C@@H](C)\C=C\[C@H]1OC)[C@@H](C)[C@H](O)[C@H]2OC)c3ccccc3 |
SMILES | CACTVS | 3.341 | CO[CH]1CCCC[CH](OC(=O)[CH](C)[C]2(O)O[CH]([CH](C)C=C[CH]1OC)[CH](C)[CH](O)[CH]2OC)c3ccccc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H]1\C=C\[C@H]([C@H](CCCC[C@H](OC(=O)[C@H]([C@@]2([C@@H]([C@H]([C@@H]([C@H]1O2)C)O)OC)O)C)c3ccccc3)OC)OC |
SMILES | OpenEye OEToolkits | 1.5.0 | CC1C=CC(C(CCCCC(OC(=O)C(C2(C(C(C(C1O2)C)O)OC)O)C)c3ccccc3)OC)OC |
InChI | InChI | 1.03 | InChI=1S/C29H44O8/c1-18-16-17-24(34-5)23(33-4)15-11-10-14-22(21-12-8-7-9-13-21)36-28(31)20(3)29(32)27(35-6)25(30)19(2)26(18)37-29/h7-9,12-13,16-20,22-27,30,32H,10-11,14-15H2,1-6H3/b17-16+/t18-,19-,20+,22-,23-,24+,25-,26-,27+,29+/m0/s1 |
InChIKey | InChI | 1.03 | WPMGNXPRKGXGBO-OFQQMTDKSA-N |