| Properties | Image |
|---|
| MNX_ID | MNXM819766 |
 |
| reference | sabiorkM:31055 |
| formula | C54H72N14O27 |
| global charge | 0 |
| mol weight | 1349.241 |
| InChIKey | GFKDQPKOIPLJPQ-MBZPSOJASA-N |
| InChI | InChI=1S/C54H72N14O27/c55-54-67-43-42(45(79)68-54)58-25(22-57-43)21-56-24-3-1-23(2-4-24)44(78)66-33(53(94)95)11-19-40(75)64-31(51(90)91)9-17-38(73)62-29(49(86)87)7-15-36(71)60-27(47(82)83)5-13-34(69)59-26(46(80)81)6-14-35(70)61-28(48(84)85)8-16-37(72)63-30(50(88)89)10-18-39(74)65-32(52(92)93)12-20-41(76)77/h1-4,25-33,56,58H,5-22H2,(H,59,69)(H,60,71)(H,61,70)(H,62,73)(H,63,72)(H,64,75)(H,65,74)(H,66,78)(H,76,77)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H4,55,57,67,68,79)/t25-,26-,27-,28-,29-,30-,31-,32-,33-/m0/s1 |
| SMILES | N=C1N=C(O)C2=C(NC[C@H](CNC3=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=C3)N2)N1 |
MNX internals
| InChI (mnx) | InChI=1/C54H72N14O27/c55-54-67-43-42(45(79)68-54)58-25(22-57-43)21-56-24-3-1-23(2-4-24)44(78)66-33(53(94)95)11-19-40(75)64-31(51(90)91)9-17-38(73)62-29(49(86)87)7-15-36(71)60-27(47(82)83)5-13-34(69)59-26(46(80)81)6-14-35(70)61-28(48(84)85)8-16-37(72)63-30(50(88)89)10-18-39(74)65-32(52(92)93)12-20-41(76)77/h1-4,25-33,56,58H,5-22H2,(H,59,69)(H,60,71)(H,61,70)(H,62,73)(H,63,72)(H,64,75)(H,65,74)(H,66,78)(H,76,77)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H4,55,57,67,68,79)/t25-,26-,27-,28-,29-,30-,31-,32-,33-/m0/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:3][C:24]([NH:56][CH2:21][C@H:25]2[CH2:22][NH:57][C:43]3=[C:42]([C:45]([OH:79])=[N:68][C:54](=[NH:55])[NH:67]3)[NH:58]2)=[CH:4][CH:2]=[C:23]1[C:44]([NH:66][C@@H:33]([CH2:11][CH2:19][C:40](=[N:64][C@@H:31]([CH2:9][CH2:17][C:38](=[N:62][C@@H:29]([CH2:7][CH2:15][C:36](=[N:60][C@@H:27]([CH2:5][CH2:13][C:34](=[N:59][C@@H:26]([CH2:6][CH2:14][C:35](=[N:61][C@@H:28]([CH2:8][CH2:16][C:37](=[N:63][C@@H:30]([CH2:10][CH2:18][C:39](=[N:65][C@@H:32]([CH2:12][CH2:20][C:41](=[O:76])[OH:77])[C:52](=[O:92])[OH:93])[OH:74])[C:50](=[O:88])[OH:89])[OH:72])[C:48](=[O:84])[OH:85])[OH:70])[C:46](=[O:80])[OH:81])[OH:69])[C:47](=[O:82])[OH:83])[OH:71])[C:49](=[O:86])[OH:87])[OH:73])[C:51](=[O:90])[OH:91])[OH:75])[C:53](=[O:94])[OH:95])=[O:78] |
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