| Properties | Image |
|---|
| MNX_ID | MNXM1586071 |
 |
| reference | seedM:cpd03422 |
| formula | C48H71CoN11O8 |
| global charge | -1 |
| mol weight | 989.098 |
| InChIKey | JLHQWDQPSTZNHB-MQDJDTFKSA-L |
| InChI | InChI=1S/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,27-29,43,60H,10-18,20-22H2,1-9H3,(H15,49,50,51,52,53,54,55,56,57,58,59,61,62,63,64,65,66,67);/q;+1/p-2/b31-19-;/t23-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1 |
| SMILES | CC1=C2N3C(=C(CCC(N)=O)[C@]2(C)CC(N)=O)C=C2[N+]4=C(C(C)=C5N6[C@H]([C@H](CC(N)=O)[C@@]5(C)CCC(=O)NC[C@@H](C)O)[C@]5(C)[N+](=C1[C@@H](CCC(N)=O)[C@]5(C)CC(N)=O)[Co-3]364)[C@@H](CCC(N)=O)C2(C)C |
MNX internals
| InChI (mnx) | InChI=1/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,27-29,43,56,58,60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);/q;+2/b31-19?,41-24?,42-25?;/t23-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:23]([CH2:22][NH:55][C:38]([CH2:16][CH2:17][C@:45]1([CH3:6])[C@@H:29]([CH2:18][C:35]([NH2:52])=[O:64])[C@@H:43]2[C@@:48]3([CH3:9])[C@@:47]([CH3:8])([CH2:21][C:37]([NH2:54])=[O:66])[C@H:28]([CH2:12][CH2:15][C:34]([NH2:51])=[O:63])[C:40](=[N:59]3)[C:25]([CH3:3])=[C:42]3[C@@:46]([CH3:7])([CH2:20][C:36]([NH2:53])=[O:65])[C:26]([CH2:10][CH2:13][C:32]([NH2:49])=[O:61])=[C:30]([CH:19]=[C:31]4[C:44]([CH3:4])([CH3:5])[C@H:27]([CH2:11][CH2:14][C:33]([NH2:50])=[O:62])[C:39](=[N:57]4)[C:24]([CH3:2])=[C:41]1[NH:58]2)[NH:56]3)=[O:67])[OH:60].[Co+2:68] |
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