| Properties | Image |
|---|
| MNX_ID | MNXM819767 |
 |
| reference | sabiorkM:31056 |
| formula | C55H72N14O27 |
| global charge | 0 |
| mol weight | 1361.252 |
| InChIKey | CUTQASCZIUZESA-OYUVKZMKSA-N |
| InChI | InChI=1S/C55H72N14O27/c56-55-66-44-43(46(80)67-55)69-23-68(22-26(69)21-57-44)25-3-1-24(2-4-25)45(79)65-34(54(95)96)11-19-41(76)63-32(52(91)92)9-17-39(74)61-30(50(87)88)7-15-37(72)59-28(48(83)84)5-13-35(70)58-27(47(81)82)6-14-36(71)60-29(49(85)86)8-16-38(73)62-31(51(89)90)10-18-40(75)64-33(53(93)94)12-20-42(77)78/h1-4,26-34H,5-23H2,(H,58,70)(H,59,72)(H,60,71)(H,61,74)(H,62,73)(H,63,76)(H,64,75)(H,65,79)(H,77,78)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H4,56,57,66,67,80)/t26-,27+,28+,29+,30+,31+,32+,33+,34+/m0/s1 |
| SMILES | N=C1N=C(O)C2=C(NC[C@H]3CN(C4=CC=C(C(=O)N[C@H](CCC(O)=N[C@H](CCC(O)=N[C@H](CCC(O)=N[C@H](CCC(O)=N[C@H](CCC(O)=N[C@H](CCC(O)=N[C@H](CCC(O)=N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C=C4)CN23)N1 |
MNX internals
| InChI (mnx) | InChI=1/C55H72N14O27/c56-55-66-44-43(46(80)67-55)69-23-68(22-26(69)21-57-44)25-3-1-24(2-4-25)45(79)65-34(54(95)96)11-19-41(76)63-32(52(91)92)9-17-39(74)61-30(50(87)88)7-15-37(72)59-28(48(83)84)5-13-35(70)58-27(47(81)82)6-14-36(71)60-29(49(85)86)8-16-38(73)62-31(51(89)90)10-18-40(75)64-33(53(93)94)12-20-42(77)78/h1-4,26-34H,5-23H2,(H,58,70)(H,59,72)(H,60,71)(H,61,74)(H,62,73)(H,63,76)(H,64,75)(H,65,79)(H,77,78)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H4,56,57,66,67,80)/t26-,27+,28+,29+,30+,31+,32+,33+,34+/m0/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:3][C:25]([N:68]2[CH2:22][C@@H:26]3[CH2:21][NH:57][C:44]4=[C:43]([C:46]([OH:80])=[N:67][C:55](=[NH:56])[NH:66]4)[N:69]3[CH2:23]2)=[CH:4][CH:2]=[C:24]1[C:45]([NH:65][C@H:34]([CH2:11][CH2:19][C:41](=[N:63][C@H:32]([CH2:9][CH2:17][C:39](=[N:61][C@H:30]([CH2:7][CH2:15][C:37](=[N:59][C@H:28]([CH2:5][CH2:13][C:35](=[N:58][C@H:27]([CH2:6][CH2:14][C:36](=[N:60][C@H:29]([CH2:8][CH2:16][C:38](=[N:62][C@H:31]([CH2:10][CH2:18][C:40](=[N:64][C@H:33]([CH2:12][CH2:20][C:42](=[O:77])[OH:78])[C:53](=[O:93])[OH:94])[OH:75])[C:51](=[O:89])[OH:90])[OH:73])[C:49](=[O:85])[OH:86])[OH:71])[C:47](=[O:81])[OH:82])[OH:70])[C:48](=[O:83])[OH:84])[OH:72])[C:50](=[O:87])[OH:88])[OH:74])[C:52](=[O:91])[OH:92])[OH:76])[C:54](=[O:95])[OH:96])=[O:79] |
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