| Properties | Image |
|---|
| MNX_ID | MNXM819764 |
 |
| reference | sabiorkM:31053 |
| formula | C49H65N13O24 |
| global charge | 0 |
| mol weight | 1220.126 |
| InChIKey | MXHOICSYPCFFJG-JEDGRRCBSA-N |
| InChI | InChI=1S/C49H65N13O24/c50-49-61-39-38(41(72)62-49)53-23(20-52-39)19-51-22-3-1-21(2-4-22)40(71)60-30(48(85)86)10-17-36(68)58-28(46(81)82)8-15-34(66)56-26(44(77)78)6-13-32(64)54-24(42(73)74)5-12-31(63)55-25(43(75)76)7-14-33(65)57-27(45(79)80)9-16-35(67)59-29(47(83)84)11-18-37(69)70/h1-4,23-30,51,53H,5-20H2,(H,54,64)(H,55,63)(H,56,66)(H,57,65)(H,58,68)(H,59,67)(H,60,71)(H,69,70)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H4,50,52,61,62,72)/t23-,24-,25-,26-,27-,28-,29-,30-/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)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/C49H65N13O24/c50-49-61-39-38(41(72)62-49)53-23(20-52-39)19-51-22-3-1-21(2-4-22)40(71)60-30(48(85)86)10-17-36(68)58-28(46(81)82)8-15-34(66)56-26(44(77)78)6-13-32(64)54-24(42(73)74)5-12-31(63)55-25(43(75)76)7-14-33(65)57-27(45(79)80)9-16-35(67)59-29(47(83)84)11-18-37(69)70/h1-4,23-30,51,53H,5-20H2,(H,54,64)(H,55,63)(H,56,66)(H,57,65)(H,58,68)(H,59,67)(H,60,71)(H,69,70)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H4,50,52,61,62,72)/t23-,24-,25-,26-,27-,28-,29-,30-/m0/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:3][C:22]([NH:51][CH2:19][C@H:23]2[CH2:20][NH:52][C:39]3=[C:38]([C:41]([OH:72])=[N:62][C:49](=[NH:50])[NH:61]3)[NH:53]2)=[CH:4][CH:2]=[C:21]1[C:40]([NH:60][C@@H:30]([CH2:10][CH2:17][C:36](=[N:58][C@@H:28]([CH2:8][CH2:15][C:34](=[N:56][C@@H:26]([CH2:6][CH2:13][C:32](=[N:54][C@@H:24]([CH2:5][CH2:12][C:31](=[N:55][C@@H:25]([CH2:7][CH2:14][C:33](=[N:57][C@@H:27]([CH2:9][CH2:16][C:35](=[N:59][C@@H:29]([CH2:11][CH2:18][C:37](=[O:69])[OH:70])[C:47](=[O:83])[OH:84])[OH:67])[C:45](=[O:79])[OH:80])[OH:65])[C:43](=[O:75])[OH:76])[OH:63])[C:42](=[O:73])[OH:74])[OH:64])[C:44](=[O:77])[OH:78])[OH:66])[C:46](=[O:81])[OH:82])[OH:68])[C:48](=[O:85])[OH:86])=[O:71] |
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