KYO
概要
| 表記: | (9S,14S,15R,16S,17R,18R,19R,20S,21S,25R)-5,6,18,20-tetrahydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-(2-methylpropyl)-10,26-dioxo-1,3,9,10-tetrahydrospiro[9,4-(epoxypentadecanoimino)furo[2',3':7,8]naphtho[1,2-d]imidazole-2,4'-piperidin]-16-yl benzoate |
| 組成式: | C51 H72 N4 O11 |
| 電荷: | 0 |
| 化学式量: | 917.138 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 | (9S,14S,15R,16S,17R,18R,19R,20S,21S,25R)-5,6,18,20-tetrahydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-(2-methylpropyl)-10,26-dioxo-1,3,9,10-tetrahydrospiro[9,4-(epoxypentadecanoimino)furo[2',3':7,8]naphtho[1,2-d]imidazole-2,4'-piperidin]-16-yl benzoate |
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 | CC(C)CN1CCC2(CC1)Nc1c(N2)c2c3C(=O)C4(C)Oc3c(C)c(O)c2c(O)c1NC(=O)C(C)CCCC(C)C(O)C(C)C(O)C(C)C(OC(=O)c1ccccc1)C(C)C(OC)CCO4 |
| InChI | InChI | 1.03 | InChI=1S/C51H72N4O11/c1-26(2)25-55-22-20-51(21-23-55)53-38-35-36-43(58)32(8)46-37(35)47(60)50(9,66-46)64-24-19-34(63-10)29(5)45(65-49(62)33-17-12-11-13-18-33)31(7)42(57)30(6)41(56)27(3)15-14-16-28(4)48(61)52-40(44(36)59)39(38)54-51/h11-13,17-18,26-31,34,41-42,45,53-54,56-59H,14-16,19-25H2,1-10H3,(H,52,61)/t27-,28+,29+,30+,31+,34-,41-,42+,45+,50-/m0/s1 |
| InChIKey | InChI | 1.03 | MCRVPMWRSBLOPF-ZGLABKAESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@H]1CCO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)[C@H](C)CCC[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)c5ccccc5)[C@@H]1C)c6NC7(CCN(CC7)CC(C)C)Nc6c4c3C2=O |
| SMILES | CACTVS | 3.385 | CO[CH]1CCO[C]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)[CH](C)CCC[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH](OC(=O)c5ccccc5)[CH]1C)c6NC7(CCN(CC7)CC(C)C)Nc6c4c3C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c2c3c4c1O[C@@](C4=O)(OCC[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](CCC[C@H](C(=O)Nc(c2O)c5c3NC6(N5)CCN(CC6)CC(C)C)C)C)O)C)O)C)OC(=O)c7ccccc7)C)OC)C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c2c3c4c1OC(C4=O)(OCCC(C(C(C(C(C(C(C(CCCC(C(=O)Nc(c2O)c5c3NC6(N5)CCN(CC6)CC(C)C)C)C)O)C)O)C)OC(=O)c7ccccc7)C)OC)C)O |
