PRD_002527
Summary
| Name: | Intermediate for maxamycins synthesis |
| Formula: | C84 H114 Cl2 N8 O17 S Si2 |
| Fomular weight: | 1666.989 |
| Component type: | peptide-like |
| Polymer sequences: | BOC, MLU, ZTG, ZTK, ZT9, ZSX, ZT6, ZTC, TBU |
| Non-polymer components: | |
| BIRD class: | Unknown |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | tert-butyl (1S,2R,18R,19R,22S,25R,28R,33P,40S)-19-{(2R)-2-[(tert-butoxycarbonyl)(methyl)amino]-4-methylpentanamido}-5,15-dichloro-22-(cyanomethyl)-32,35,37,48-tetramethoxy-20,23,42,44-tetraoxo-26-sulfanylidene-2,18-bis{[tri(propan-2-yl)silyl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2~3,6~.2~14,17~.1~8,12~.1~29,33~.0~10,25~.0~34,39~]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylate (non-preferred name) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)(C)OC(=O)C1NC(=O)C2NC(=O)C(NC(=S)C3NC(=O)C(CC#N)NC(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)OC(C)(C)C)C(O[Si](C(C)C)(C(C)C)C(C)C)c4ccc(Oc5cc3cc(Oc3ccc(cc3Cl)C2O[Si](C(C)C)(C(C)C)C(C)C)c5OC)c(Cl)c4)c2ccc(OC)c(c2)c2c(OC)cc(OC)cc21 |
| InChI | InChI | 1.06 | InChI=1S/C84H114Cl2N8O17SSi2/c1-42(2)34-59(94(21)82(101)109-84(18,19)20)76(96)91-70-72(110-113(43(3)4,44(5)6)45(7)8)50-27-30-61(56(85)36-50)106-64-38-52-39-65(74(64)105-25)107-62-31-28-51(37-57(62)86)73(111-114(46(9)10,47(11)12)48(13)14)71-79(99)90-69(81(100)108-83(15,16)17)55-40-53(102-22)41-63(104-24)66(55)54-35-49(26-29-60(54)103-23)67(77(97)92-71)93-80(112)68(52)89-75(95)58(32-33-87)88-78(70)98/h26-31,35-48,58-59,67-73H,32,34H2,1-25H3,(H,88,98)(H,89,95)(H,90,99)(H,91,96)(H,92,97)(H,93,112)/t58-,59+,67+,68+,69-,70+,71-,72+,73+/m0/s1 |
| InChIKey | InChI | 1.06 | FDSYZQNXJYSDCT-TVKIOWCVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(OC)c2c(c1)[C@H](NC(=O)[C@H]3NC(=O)[C@H](NC(=S)[C@@H]4NC(=O)[C@H](CC#N)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)OC(C)(C)C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)c5ccc(Oc6cc4cc(Oc7ccc(cc7Cl)[C@H]3O[Si](C(C)C)(C(C)C)C(C)C)c6OC)c(Cl)c5)c8ccc(OC)c2c8)C(=O)OC(C)(C)C |
| SMILES | CACTVS | 3.385 | COc1cc(OC)c2c(c1)[CH](NC(=O)[CH]3NC(=O)[CH](NC(=S)[CH]4NC(=O)[CH](CC#N)NC(=O)[CH](NC(=O)[CH](CC(C)C)N(C)C(=O)OC(C)(C)C)[CH](O[Si](C(C)C)(C(C)C)C(C)C)c5ccc(Oc6cc4cc(Oc7ccc(cc7Cl)[CH]3O[Si](C(C)C)(C(C)C)C(C)C)c6OC)c(Cl)c5)c8ccc(OC)c2c8)C(=O)OC(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@H](C(=O)N[C@@H]1[C@@H](c2ccc(c(c2)Cl)Oc3cc4cc(c3OC)Oc5ccc(cc5Cl)[C@H]([C@H]6C(=O)N[C@@H](c7cc(cc(c7-c8cc(ccc8OC)[C@H](C(=O)N6)NC(=S)[C@@H]4NC(=O)[C@@H](NC1=O)CC#N)OC)OC)C(=O)OC(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C)O[Si](C(C)C)(C(C)C)C(C)C)N(C)C(=O)OC(C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC1C(c2ccc(c(c2)Cl)Oc3cc4cc(c3OC)Oc5ccc(cc5Cl)C(C6C(=O)NC(c7cc(cc(c7-c8cc(ccc8OC)C(C(=O)N6)NC(=S)C4NC(=O)C(NC1=O)CC#N)OC)OC)C(=O)OC(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C)O[Si](C(C)C)(C(C)C)C(C)C)N(C)C(=O)OC(C)(C)C |
