SIG
概要
| 表記: | STIGMATELLIN |
| 組成式: | C30 H42 O5 |
| 電荷: | 0 |
| 化学式量: | 482.651 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 | 8-hydroxy-5,7-dimethoxy-3-methyl-2-[(3R,4R,5R,6S,7E,9E,11E)-3,4,5,6,11-pentamethyltrideca-7,9,11-trien-1-yl]-4H-chromen-4-one |
| OpenEye OEToolkits | 1.5.0 | 8-hydroxy-5,7-dimethoxy-3-methyl-2-[(3R,4R,5R,6S,9E,11E)-3,4,5,6,11-pentamethyltrideca-7,9,11-trienyl]chromen-4-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=C1c2c(OC(=C1C)CCC(C)C(C)C(C)C(\C=C\C=C\C(=C\C)C)C)c(O)c(OC)cc2OC |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1cc(OC)c2C(=O)C(=C(CC[C@@H](C)[C@@H](C)[C@@H](C)[C@@H](C)\C=C\C=C\C(C)=C\C)Oc2c1O)C |
| SMILES | CACTVS | 3.341 | COc1cc(OC)c2C(=O)C(=C(CC[CH](C)[CH](C)[CH](C)[CH](C)C=CC=CC(C)=CC)Oc2c1O)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C\C=C(/C)\C=C\C=C[C@H](C)[C@H](C)[C@H](C)[C@H](C)CCC1=C(C(=O)c2c(cc(c(c2O1)O)OC)OC)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC=C(C)C=CC=CC(C)C(C)C(C)C(C)CCC1=C(C(=O)c2c(cc(c(c2O1)O)OC)OC)C |
| InChI | InChI | 1.03 | InChI=1S/C30H42O5/c1-10-18(2)13-11-12-14-19(3)21(5)22(6)20(4)15-16-24-23(7)28(31)27-25(33-8)17-26(34-9)29(32)30(27)35-24/h10-14,17,19-22,32H,15-16H2,1-9H3/b13-11+,14-12+,18-10+/t19-,20+,21-,22+/m0/s1 |
| InChIKey | InChI | 1.03 | UDPIGEIYWVCFED-RBWCRZADSA-N |
