| Properties | Image |
|---|
| MNX_ID | MNXM731880 |
 |
| reference | metacycM:CPD-9098 |
| formula | C55H69N4O6 |
| global charge | -1 |
| mol weight | 882.179 |
| InChIKey | IJMYMFMUUOUGET-RIZIQLTBSA-N |
| InChI | InChI=1S/C55H69N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h17,19,21,25,27-29,34-35,39-40,57,59H,13-16,18,20,22-24,26H2,1-12H3/q-1/b31-19+,32-21+,33-25+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-/t34?,35-,39?,40-/m0/s1 |
| SMILES | CCC1C2=N/C(=C\C3=C(C(C)=O)C(C)=C(/C=C4\N=C(C5=C6N\C(=C/2)C(C)=C6C(=O)[C-]5C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]4C)N3)C1C |
MNX internals
| InChI (mnx) | InChI=1/C55H69N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h17,19,21,25,27-29,34-35,39-40,57,59H,13-16,18,20,22-24,26H2,1-12H3/q-1/b31-19+,32-21+,33-25+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-/t34?,35-,39?,40-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:13][CH:39]1[CH:34]([CH3:7])[C:41]2=[CH:29]/[C:46]3=[C:48]([C:38]([CH3:11])=[O:60])[C:36]([CH3:9])=[C:43](/[CH:27]=[C:42]4/[C@@H:35]([CH3:8])[C@H:40]([CH2:23][CH2:24][C:47](=[O:61])[O:65][CH2:26]/[CH:25]=[C:33](\[CH3:6])[CH2:22][CH2:16]/[CH:21]=[C:32](\[CH3:5])[CH2:20][CH2:15]/[CH:19]=[C:31](\[CH3:4])[CH2:18][CH2:14][CH:17]=[C:30]([CH3:2])[CH3:3])[C:52](=[N:58]4)[C:50]4=[C:53]5[C:49](=[C:37]([CH3:10])/[C:44](=[CH:28]\[C:45]1=[N:56]/2)[NH:59]5)[C:54](=[O:62])[C-:51]4[C:55](=[O:63])[O:64][CH3:12])[NH:57]3 |
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