A1D6G
Summary
| Name: | 7-[4-[3-[[(1~{S},2~{R},5~{R},6~{S},7~{S},8~{R},9~{R},11~{R},13~{R},14~{R})-8-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-tris(oxidanylidene)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxycarbonylamino]propoxy]but-1-ynyl]-1-methyl-4-oxidanylidene-quinoline-3-carboxylic acid |
| Synonyms: | MCX-190 |
| Formula: | C50 H72 N4 O15 |
| Formal charge: | 0 |
| Formula weight: | 969.124 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 7-[4-[3-[[(1~{S},2~{R},5~{R},6~{S},7~{S},8~{R},9~{R},11~{R},13~{R},14~{R})-8-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-tris(oxidanylidene)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxycarbonylamino]propoxy]but-1-ynyl]-1-methyl-4-oxidanylidene-quinoline-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C50H72N4O15/c1-13-37-50(8)42(52-48(62)69-50)29(4)38(55)27(2)25-49(7,63-12)43(68-46-40(57)36(53(9)10)23-28(3)65-46)30(5)41(31(6)45(60)66-37)67-47(61)51-20-16-22-64-21-15-14-17-32-18-19-33-35(24-32)54(11)26-34(39(33)56)44(58)59/h18-19,24,26-31,36-37,40-43,46,57H,13,15-16,20-23,25H2,1-12H3,(H,51,61)(H,52,62)(H,58,59)/t27-,28-,29+,30+,31-,36+,37-,40-,41+,42-,43-,46+,49-,50-/m1/s1 |
| InChIKey | InChI | 1.06 | RMPFIFXYVGYBFO-AUSRKKLMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCOCCC#Cc2ccc3C(=O)C(=CN(C)c3c2)C(O)=O)[C@H](C)[C@@H](O[C@@H]4O[C@H](C)C[C@@H]([C@H]4O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]5NC(=O)O[C@]15C)OC |
| SMILES | CACTVS | 3.385 | CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCOCCC#Cc2ccc3C(=O)C(=CN(C)c3c2)C(O)=O)[CH](C)[CH](O[CH]4O[CH](C)C[CH]([CH]4O)N(C)C)[C](C)(C[CH](C)C(=O)[CH](C)[CH]5NC(=O)O[C]15C)OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC(=O)NCCCOCCC#Cc3ccc4c(c3)N(C=C(C4=O)C(=O)O)C)C)O[C@H]5[C@@H]([C@H](C[C@H](O5)C)N(C)C)O)(C)OC)C)C)NC(=O)O2)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1C2(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC(=O)NCCCOCCC#Cc3ccc4c(c3)N(C=C(C4=O)C(=O)O)C)C)OC5C(C(CC(O5)C)N(C)C)O)(C)OC)C)C)NC(=O)O2)C |
