| Properties | Image |
|---|
| MNX_ID | MNXM113874 |
 |
| reference | chebi:67543 |
| formula | C67H112N14O18 |
| global charge | 0 |
| mol weight | 1401.713 |
| InChIKey | ICVVLVATMXICEO-YHCMIVHTSA-N |
| InChI | InChI=1S/C67H112N14O18/c1-22-38(12)53-59(91)70-43(31-82)57(89)73-51(36(8)9)65(97)77(17)44(28-42-26-24-23-25-27-42)58(90)69-30-47(87)72-49(34(4)5)66(98)80(20)54(40(14)84)61(93)75-52(37(10)11)67(99)81(21)55(41(15)85)60(92)74-50(35(6)7)63(95)76(16)39(13)56(88)68-29-46(86)71-48(33(2)3)64(96)78(18)45(32-83)62(94)79(53)19/h23-27,33-41,43-45,48-55,82-85H,22,28-32H2,1-21H3,(H,68,88)(H,69,90)(H,70,91)(H,71,86)(H,72,87)(H,73,89)(H,74,92)(H,75,93)/t38-,39+,40+,41+,43-,44+,45-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1 |
| SMILES | CC[C@H](C)[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC2=CC=CC=C2)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](C)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CO)C(=O)N1C |
MNX internals
| InChI (mnx) | InChI=1/C67H112N14O18/c1-22-38(12)53-59(91)70-43(31-82)57(89)73-51(36(8)9)65(97)77(17)44(28-42-26-24-23-25-27-42)58(90)69-30-47(87)72-49(34(4)5)66(98)80(20)54(40(14)84)61(93)75-52(37(10)11)67(99)81(21)55(41(15)85)60(92)74-50(35(6)7)63(95)76(16)39(13)56(88)68-29-46(86)71-48(33(2)3)64(96)78(18)45(32-83)62(94)79(53)19/h23-27,33-41,43-45,48-55,82-85H,22,28-32H2,1-21H3,(H,68,88)(H,69,90)(H,70,91)(H,71,86)(H,72,87)(H,73,89)(H,74,92)(H,75,93)/t38-,39+,40+,41+,43-,44+,45-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:22][C@H:38]([CH3:12])[C@H:53]1[C:59]([OH:91])=[N:70][C@@H:43]([CH2:31][OH:82])[C:57]([OH:89])=[N:73][C@@H:51]([CH:36]([CH3:8])[CH3:9])[C:65](=[O:97])[N:77]([CH3:17])[C@H:44]([CH2:28][C:42]2=[CH:26][CH:24]=[CH:23][CH:25]=[CH:27]2)[C:58]([OH:90])=[N:69][CH2:30][C:47]([OH:87])=[N:72][C@@H:49]([CH:34]([CH3:4])[CH3:5])[C:66](=[O:98])[N:80]([CH3:20])[C@@H:54]([C@@H:40]([CH3:14])[OH:84])[C:61]([OH:93])=[N:75][C@@H:52]([CH:37]([CH3:10])[CH3:11])[C:67](=[O:99])[N:81]([CH3:21])[C@@H:55]([C@@H:41]([CH3:15])[OH:85])[C:60]([OH:92])=[N:74][C@@H:50]([CH:35]([CH3:6])[CH3:7])[C:63](=[O:95])[N:76]([CH3:16])[C@H:39]([CH3:13])[C:56]([OH:88])=[N:68][CH2:29][C:46]([OH:86])=[N:71][C@@H:48]([CH:33]([CH3:2])[CH3:3])[C:64](=[O:96])[N:78]([CH3:18])[C@@H:45]([CH2:32][OH:83])[C:62](=[O:94])[N:79]1[CH3:19] |
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