41J
概要
| 表記: | Pinnatoxin G |
| 組成式: | C42 H63 N O7 |
| 電荷: | 0 |
| 化学式量: | 693.952 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,3R,7R,10R,11R,14S,16E,23R,24S,26R,31S,32S,33R,34R,35R)-29-ethenyl-11,16,23,24,35-pentamethyl-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1~1,33~.1~3,7~.1~7,10~.1~10,14~.0~20,26~.0~26,31~]hentetraconta-16,20,29-triene-11,34-diol (non-preferred name) |
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 | O6C78OC1(OC(CCC1(O)C)CC(=CCCC2=NCC(C)C(C)CC23CCC(\C=C)=CC3C5OC4(OC5C(O)C(C)C4)CC6CCC7)C)CC8 |
| InChI | InChI | 1.03 | InChI=1S/C42H63NO7/c1-7-30-13-17-39-22-27(3)29(5)25-43-34(39)12-8-10-26(2)20-31-14-16-38(6,45)42(47-31)19-18-40(50-42)15-9-11-32(46-40)24-41-23-28(4)35(44)37(49-41)36(48-41)33(39)21-30/h7,10,21,27-29,31-33,35-37,44-45H,1,8-9,11-20,22-25H2,2-6H3/b26-10+/t27-,28+,29-,31-,32+,33+,35+,36-,37+,38+,39+,40+,41+,42+/m0/s1 |
| InChIKey | InChI | 1.03 | KOWHOZGQQMALMV-WVYVHXBHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CN=C2CC/C=C(C)/C[C@@H]3CC[C@@](C)(O)[C@]4(CC[C@@]5(CCC[C@H](C[C@@]67C[C@@H](C)[C@@H](O)[C@@H](O6)[C@@H](O7)[C@H]8C=C(CC[C@]28C[C@@H]1C)C=C)O5)O4)O3 |
| SMILES | CACTVS | 3.385 | C[CH]1CN=C2CCC=C(C)C[CH]3CC[C](C)(O)[C]4(CC[C]5(CCC[CH](C[C]67C[CH](C)[CH](O)[CH](O6)[CH](O7)[CH]8C=C(CC[C]28C[CH]1C)C=C)O5)O4)O3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@H]1C[C@]23CCC(=C[C@@H]2[C@H]4[C@H]5[C@@H]([C@@H](C[C@@](O4)(O5)C[C@H]6CCC[C@]7(O6)CC[C@@]8(O7)[C@](CC[C@H](O8)C/C(=C/CCC3=NC[C@@H]1C)/C)(C)O)C)O)C=C |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1CC23CCC(=CC2C4C5C(C(CC(O4)(O5)CC6CCCC7(O6)CCC8(O7)C(CCC(O8)CC(=CCCC3=NCC1C)C)(C)O)C)O)C=C |
