M7F
概要
| 表記: | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,8S,9R,10S,11S,13R,14S,17S)-17-[(2S,5R)-5-[(2S,3R,4S,5R,6S)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-6-oxidanyl-heptan-2-yl]-4,4,9,13,14-pentamethyl-11-oxidanyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol |
| 組成式: | C48 H82 O19 |
| 電荷: | 0 |
| 化学式量: | 963.153 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[[(3~{S},8~{S},9~{R},10~{S},11~{S},13~{R},14~{S},17~{S})-17-[(2~{S},5~{R})-5-[(2~{S},3~{R},4~{S},5~{R},6~{S})-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-6-oxidanyl-heptan-2-yl]-4,4,9,13,14-pentamethyl-11-oxidanyl-2,3,7,8,10,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.06 | InChI=1S/C48H82O19/c1-21(9-13-31(45(4,5)61)66-43-40(37(58)34(55)27(20-51)64-43)67-42-39(60)36(57)33(54)26(19-50)63-42)22-15-16-46(6)28-12-10-23-24(48(28,8)29(52)17-47(22,46)7)11-14-30(44(23,2)3)65-41-38(59)35(56)32(53)25(18-49)62-41/h10,21-22,24-43,49-61H,9,11-20H2,1-8H3/t21-,22-,24-,25+,26+,27-,28-,29-,30-,31+,32+,33+,34-,35-,36-,37-,38+,39+,40+,41-,42-,43-,46-,47+,48-/m0/s1 |
| InChIKey | InChI | 1.06 | QATISCJMIITVAB-QZTXXCAKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](CC[C@@H](O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)O)[C@@H]3CC[C@@]4(C)[C@@H]5CC=C6[C@H](CC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C6(C)C)[C@]5(C)[C@@H](O)C[C@]34C |
| SMILES | CACTVS | 3.385 | C[CH](CC[CH](O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)C(C)(C)O)[CH]3CC[C]4(C)[CH]5CC=C6[CH](CC[CH](O[CH]7O[CH](CO)[CH](O)[CH](O)[CH]7O)C6(C)C)[C]5(C)[CH](O)C[C]34C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H]3CC[C@@]4([C@@]3(C[C@@H]([C@@]5([C@H]4CC=C6[C@@H]5CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O)C3CCC4(C3(CC(C5(C4CC=C6C5CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C |
