6KK
概要
| 表記: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate |
| 組成式: | C32 H48 N2 O8 S |
| 電荷: | 0 |
| 化学式量: | 620.797 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 | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate |
| OpenEye OEToolkits | 2.0.4 | [(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-1-(1-adamantyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-butan-2-yl]carbamate |
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 | c1(ccc(cc1)S(=O)(N(CC(O)C(NC(OC2COC3OCCC23)=O)CC64CC5CC(C4)CC(C5)C6)CC(C)C)=O)OC |
| InChI | InChI | 1.03 | InChI=1S/C32H48N2O8S/c1-20(2)17-34(43(37,38)25-6-4-24(39-3)5-7-25)18-28(35)27(16-32-13-21-10-22(14-32)12-23(11-21)15-32)33-31(36)42-29-19-41-30-26(29)8-9-40-30/h4-7,20-23,26-30,35H,8-19H2,1-3H3,(H,33,36)/t21-,22+,23-,26-,27-,28+,29-,30+,32-/m0/s1 |
| InChIKey | InChI | 1.03 | ZMOFGDZIKIFMEU-JTPLMOPKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)O[C@H]5CO[C@H]6OCC[C@@H]56 |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](CC23CC4CC(CC(C4)C2)C3)NC(=O)O[CH]5CO[CH]6OCC[CH]56 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CC(C)CN(C[C@H]([C@H](CC12CC3CC(C1)CC(C3)C2)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)S(=O)(=O)c6ccc(cc6)OC |
| SMILES | OpenEye OEToolkits | 2.0.4 | CC(C)CN(CC(C(CC12CC3CC(C1)CC(C3)C2)NC(=O)OC4COC5C4CCO5)O)S(=O)(=O)c6ccc(cc6)OC |
