| Properties | Image |
|---|
| MNX_ID | MNXM1584705 |
 |
| reference | seedM:cpd03914 |
| formula | C45H55CoN6O12 |
| global charge | -5 |
| mol weight | 930.898 |
| InChIKey | WGXDGABAODFUIN-NVMVLMIQSA-G |
| InChI | InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,24-26,40H,9-17,19-20H2,1-8H3,(H11,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-7/b28-18-;/t24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 |
| SMILES | CC1=C2N3C(=C(CCC(=O)[O-])[C@]2(C)CC(N)=O)C=C2[N+]4=C(C(C)=C5N6[C@H]([C@H](CC(=O)[O-])[C@@]5(C)CCC(=O)[O-])[C@]5(C)[N+](=C1[C@@H](CCC(=O)[O-])[C@]5(C)CC(N)=O)[Co-2]364)[C@@H](CCC(=O)[O-])C2(C)C |
MNX internals
| InChI (mnx) | InChI=1/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,24-26,40,48,50H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/b28-18?,38-21?,39-22?;/t24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 |
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| SMILES (mnx) | [CH3:1][C:2]1=[C:3]2[CH2:4][C:5](=[C:6]([CH2:7][CH2:8][C:9](=[CH2:10])[CH3:11])[C@:12]2([CH3:13])[CH2:14][C:15]([CH3:16])=[CH2:17])[CH:18]=[C:19]2[CH:20]=[C:21]([C:22]([CH3:23])=[C:24]3[CH2:25][C@@H:26]([C@@H:27]([CH2:28][C:29](=[CH2:30])[CH3:31])[C@:32]3([CH3:33])[CH2:34][CH2:35][C:36](=[CH2:37])[CH3:38])[C@@:39]3([CH3:40])[CH:41]=[C:42]1[C@H:43]([CH2:44][CH2:45][N:46](=[NH:47])[NH2:48])[N@@:49]3([NH2:50])[NH:51][O:52]([OH:53])=[O:54])[O:55]([O:56][O:57][O:58](=[O:59])[OH:60])[O:61]2([OH:62])[OH:63].[Co+2:64] |
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