| Properties | Image |
|---|
| MNX_ID | MNXM5422 |
 |
| reference | biggM:10fthf7glu |
| formula | C50H57N13O25 |
| global charge | -8 |
| mol weight | 1240.072 |
| InChIKey | VTHHVZBTNSHUDD-UHFFFAOYSA-F |
| InChI | InChI=1S/C50H65N13O25/c51-50-61-40-39(47(84)62-50)53-23(19-52-40)20-63(21-64)24-3-1-22(2-4-24)41(78)59-30(48(85)86)5-12-32(65)54-25(6-13-33(66)67)42(79)55-26(7-14-34(68)69)43(80)56-27(8-15-35(70)71)44(81)57-28(9-16-36(72)73)45(82)58-29(10-17-37(74)75)46(83)60-31(49(87)88)11-18-38(76)77/h1-4,21,23,25-31,53H,5-20H2,(H,54,65)(H,55,79)(H,56,80)(H,57,81)(H,58,82)(H,59,78)(H,60,83)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,85,86)(H,87,88)(H4,51,52,61,62,84)/p-8 |
| SMILES | [H]/N=C1\N=C(O)C2=C(NCC(CN(C=O)C3=CC=C(C(=O)NC(CCC(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C=C3)N2)N1 |
MNX internals
| InChI (mnx) | InChI=1/C50H65N13O25/c51-50-61-40-39(47(84)62-50)53-23(19-52-40)20-63(21-64)24-3-1-22(2-4-24)41(78)59-30(48(85)86)5-12-32(65)54-25(6-13-33(66)67)42(79)55-26(7-14-34(68)69)43(80)56-27(8-15-35(70)71)44(81)57-28(9-16-36(72)73)45(82)58-29(10-17-37(74)75)46(83)60-31(49(87)88)11-18-38(76)77/h1-4,21,23,25-31,53H,5-20H2,(H,54,65)(H,55,79)(H,56,80)(H,57,81)(H,58,82)(H,59,78)(H,60,83)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,85,86)(H,87,88)(H4,51,52,61,62,84)/t23?,25?,26?,27?,28?,29?,30?,31? |
 |
| SMILES (mnx) | [CH:1]1=[CH:3][C:24]([N:63]([CH2:20][CH:23]2[CH2:19][NH:52][C:40]3=[C:39]([C:47]([OH:84])=[N:62][C:50](=[NH:51])[NH:61]3)[NH:53]2)[CH:21]=[O:64])=[CH:4][CH:2]=[C:22]1[C:41]([NH:59][CH:30]([CH2:5][CH2:12][C:32](=[N:54][CH:25]([CH2:6][CH2:13][C:33](=[O:66])[OH:67])[C:42](=[N:55][CH:26]([CH2:7][CH2:14][C:34](=[O:68])[OH:69])[C:43](=[N:56][CH:27]([CH2:8][CH2:15][C:35](=[O:70])[OH:71])[C:44](=[N:57][CH:28]([CH2:9][CH2:16][C:36](=[O:72])[OH:73])[C:45](=[N:58][CH:29]([CH2:10][CH2:17][C:37](=[O:74])[OH:75])[C:46](=[N:60][CH:31]([CH2:11][CH2:18][C:38](=[O:76])[OH:77])[C:49](=[O:87])[OH:88])[OH:83])[OH:82])[OH:81])[OH:80])[OH:79])[OH:65])[C:48](=[O:85])[OH:86])=[O:78] |
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