4QS
概要
表記: | [(3R,5S,6R,7R,10R,11S,12E)-5,11,21-trimethoxy-3,7,9,15,19-pentamethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate |
組成式: | C30 H42 N2 O9 |
電荷: | 0 |
化学式量: | 574.662 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 | (4Z,6E,8S,9R,10E,12R,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16,21-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate |
OpenEye OEToolkits | 1.9.2 | [(3R,5S,6R,7R,10R,11S,12E)-5,11,21-trimethoxy-3,7,9,15,19-pentamethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-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 | O=C1C(OC)=C2C(=O)C(=C1C)NC(=O)C(=CC=CC(OC)C(OC(=O)N)C(=CC(C)C(O)C(OC)CC(C)C2)C)C |
InChI | InChI | 1.03 | InChI=1S/C30H42N2O9/c1-15-12-20-26(35)23(19(5)25(34)28(20)40-8)32-29(36)16(2)10-9-11-21(38-6)27(41-30(31)37)18(4)14-17(3)24(33)22(13-15)39-7/h9-11,14-15,17,21-22,24,27,33H,12-13H2,1-8H3,(H2,31,37)(H,32,36)/b11-9+,16-10?,18-14+/t15-,17-,21+,22+,24-,27-/m1/s1 |
InChIKey | InChI | 1.03 | CWRDTPRXLNGSCO-ZFBKRPMSSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C(=C(NC(=O)C(=C/C=C/[C@H](OC)[C@H](OC(N)=O)C(=C/[C@@H](C)[C@H]1O)/C)\C)C2=O)C |
SMILES | CACTVS | 3.385 | CO[CH]1C[CH](C)CC2=C(OC)C(=O)C(=C(NC(=O)C(=CC=C[CH](OC)[CH](OC(N)=O)C(=C[CH](C)[CH]1O)C)C)C2=O)C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@H]1C[C@@H]([C@@H]([C@@H](C=C([C@H]([C@H](/C=C/C=C(C(=O)NC2=C(C(=O)C(=C(C1)C2=O)OC)C)C)OC)OC(=O)N)C)C)O)OC |
SMILES | OpenEye OEToolkits | 1.9.2 | CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=C(C(=O)C(=C(C1)C2=O)OC)C)C)OC)OC(=O)N)C)C)O)OC |