| Properties | Image |
|---|
| MNX_ID | MNXM106710 |
 |
| reference | chebi:68407 |
| formula | C66H104ClN13O21 |
| global charge | 0 |
| mol weight | 1451.081 |
| InChIKey | VEJZPSFCBFZXDK-QGPFMVGKSA-N |
| InChI | InChI=1S/C66H104ClN13O21/c1-16-31(4)25-32(5)17-22-44(84)66(12,98)65(97)71-28-46(86)74-49(37(10)81)59(91)76-48(35(8)68)58(90)75-47(33(6)34(7)55(69)87)57(89)77-50-53(30(2)3)101-64(96)43-26-40(67)23-24-80(43)63(95)51(54(100-15)39-18-20-41(83)21-19-39)78-61(93)52(38(11)82)79(13)62(94)36(9)72-45(85)27-70-56(88)42(29-99-14)73-60(50)92/h17-22,25,30-31,33-38,40,42-44,47-54,81-84,98H,16,23-24,26-29,68H2,1-15H3,(H2,69,87)(H,70,88)(H,71,97)(H,72,85)(H,73,92)(H,74,86)(H,75,90)(H,76,91)(H,77,89)(H,78,93)/b22-17-,32-25+/t31?,33-,34+,35+,36-,37+,38+,40-,42+,43-,44?,47-,48-,49?,50+,51+,52-,53+,54+,66?/m0/s1 |
| SMILES | CCC(C)/C=C(C)/C=C\C(O)C(C)(O)C(=O)NCC(=O)NC(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]1C(=O)N[C@H](COC)C(=O)NCC(=O)N[C@@H](C)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@H]([C@H](OC)C2=CC=C(O)C=C2)C(=O)N2CC[C@H](Cl)C[C@H]2C(=O)O[C@@H]1C(C)C)[C@@H](C)[C@@H](C)C(N)=O)[C@@H](C)N)[C@@H](C)O |
MNX internals
| InChI (mnx) | InChI=1/C66H104ClN13O21/c1-16-31(4)25-32(5)17-22-44(84)66(12,98)65(97)71-28-46(86)74-49(37(10)81)59(91)76-48(35(8)68)58(90)75-47(33(6)34(7)55(69)87)57(89)77-50-53(30(2)3)101-64(96)43-26-40(67)23-24-80(43)63(95)51(54(100-15)39-18-20-41(83)21-19-39)78-61(93)52(38(11)82)79(13)62(94)36(9)72-45(85)27-70-56(88)42(29-99-14)73-60(50)92/h17-22,25,30-31,33-38,40,42-44,47-54,81-84,98H,16,23-24,26-29,68H2,1-15H3,(H2,69,87)(H,70,88)(H,71,97)(H,72,85)(H,73,92)(H,74,86)(H,75,90)(H,76,91)(H,77,89)(H,78,93)/b22-17-,32-25+/t31?,33-,34+,35+,36-,37+,38+,40-,42+,43-,44?,47-,48-,49?,50+,51+,52-,53+,54+,66?/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:16][CH:31]([CH3:4])/[CH:25]=[C:32]([CH3:5])/[CH:17]=[CH:22]\[CH:44]([C:66]([CH3:12])([C:65](=[N:71][CH2:28][C:46](=[N:74][CH:49]([C@@H:37]([CH3:10])[OH:81])[C:59](=[N:76][C@@H:48]([C@@H:35]([CH3:8])[NH2:68])[C:58](=[N:75][C@@H:47]([C@@H:33]([CH3:6])[C@@H:34]([CH3:7])[C:55](=[NH:69])[OH:87])[C:57](=[N:77][C@@H:50]1[C@@H:53]([CH:30]([CH3:2])[CH3:3])[O:101][C:64](=[O:96])[C@@H:43]2[CH2:26][C@@H:40]([Cl:67])[CH2:23][CH2:24][N:80]2[C:63](=[O:95])[C@@H:51]([C@@H:54]([C:39]2=[CH:19][CH:21]=[C:41]([OH:83])[CH:20]=[CH:18]2)[O:100][CH3:15])[N:78]=[C:61]([OH:93])[C@H:52]([C@@H:38]([CH3:11])[OH:82])[N:79]([CH3:13])[C:62](=[O:94])[C@H:36]([CH3:9])[N:72]=[C:45]([OH:85])[CH2:27][N:70]=[C:56]([OH:88])[C@@H:42]([CH2:29][O:99][CH3:14])[N:73]=[C:60]1[OH:92])[OH:89])[OH:90])[OH:91])[OH:86])[OH:97])[OH:98])[OH:84] |
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