| Properties | Image |
|---|
| MNX_ID | MNXM156448 |
 |
| reference | keggD:D02230 |
| formula | C60H94Cl2N12O10 |
| global charge | 0 |
| mol weight | 1214.392 |
| InChIKey | KCUAVDXLFXNGDG-MZFDKZDRSA-N |
| InChI | InChI=1S/C60H92N12O10.2ClH/c1-35(2)31-43-53(75)67-45(33-39-19-11-9-12-20-39)59(81)71-29-17-25-47(71)55(77)70-50(38(7)8)58(80)64-42(24-16-28-62)52(74)66-44(32-36(3)4)54(76)68-46(34-40-21-13-10-14-22-40)60(82)72-30-18-26-48(72)56(78)69-49(37(5)6)57(79)63-41(23-15-27-61)51(73)65-43;;/h9-14,19-22,35-38,41-50H,15-18,23-34,61-62H2,1-8H3,(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77);2*1H/t41-,42-,43-,44-,45+,46+,47-,48-,49-,50-;;/m0../s1 |
| SMILES | CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)NC1=O.Cl.Cl |
MNX internals
| InChI (mnx) | InChI=1/C60H92N12O10.2ClH/c1-35(2)31-43-53(75)67-45(33-39-19-11-9-12-20-39)59(81)71-29-17-25-47(71)55(77)70-50(38(7)8)58(80)64-42(24-16-28-62)52(74)66-44(32-36(3)4)54(76)68-46(34-40-21-13-10-14-22-40)60(82)72-30-18-26-48(72)56(78)69-49(37(5)6)57(79)63-41(23-15-27-61)51(73)65-43;;/h9-14,19-22,35-38,41-50H,15-18,23-34,61-62H2,1-8H3,(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77);2*1H/t41-,42-,43-,44-,45+,46+,47-,48-,49-,50-;;/m0../s1 |
 |
| SMILES (mnx) | [CH3:1][CH:35]([CH3:2])[CH2:31][C@H:43]1[C:53]([OH:75])=[N:67][C@H:45]([CH2:33][C:39]2=[CH:19][CH:11]=[CH:9][CH:12]=[CH:20]2)[C:59](=[O:81])[N:71]2[CH2:29][CH2:17][CH2:25][C@H:47]2[C:55]([OH:77])=[N:70][C@@H:50]([CH:38]([CH3:7])[CH3:8])[C:58]([OH:80])=[N:64][C@@H:42]([CH2:24][CH2:16][CH2:28][NH2:62])[C:52]([OH:74])=[N:66][C@@H:44]([CH2:32][CH:36]([CH3:3])[CH3:4])[C:54]([OH:76])=[N:68][C@H:46]([CH2:34][C:40]2=[CH:21][CH:13]=[CH:10][CH:14]=[CH:22]2)[C:60](=[O:82])[N:72]2[CH2:30][CH2:18][CH2:26][C@H:48]2[C:56]([OH:78])=[N:69][C@@H:49]([CH:37]([CH3:5])[CH3:6])[C:57]([OH:79])=[N:63][C@@H:41]([CH2:23][CH2:15][CH2:27][NH2:61])[C:51]([OH:73])=[N:65]1.[ClH:83].[ClH:84] |
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