| Properties | Image |
|---|
| MNX_ID | MNXM819762 |
 |
| reference | sabiorkM:31048 |
| formula | C44H58N12O21 |
| global charge | 0 |
| mol weight | 1091.011 |
| InChIKey | CSMSDHCIDKPAHS-DUJSLOSMSA-N |
| InChI | InChI=1S/C44H58N12O21/c45-44-55-35-34(37(65)56-44)48-21(18-47-35)17-46-20-3-1-19(2-4-20)36(64)54-27(43(76)77)9-15-32(61)52-25(41(72)73)7-13-30(59)50-23(39(68)69)5-11-28(57)49-22(38(66)67)6-12-29(58)51-24(40(70)71)8-14-31(60)53-26(42(74)75)10-16-33(62)63/h1-4,21-27,46,48H,5-18H2,(H,49,57)(H,50,59)(H,51,58)(H,52,61)(H,53,60)(H,54,64)(H,62,63)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H4,45,47,55,56,65)/t21-,22-,23-,24-,25-,26-,27-/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)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/C44H58N12O21/c45-44-55-35-34(37(65)56-44)48-21(18-47-35)17-46-20-3-1-19(2-4-20)36(64)54-27(43(76)77)9-15-32(61)52-25(41(72)73)7-13-30(59)50-23(39(68)69)5-11-28(57)49-22(38(66)67)6-12-29(58)51-24(40(70)71)8-14-31(60)53-26(42(74)75)10-16-33(62)63/h1-4,21-27,46,48H,5-18H2,(H,49,57)(H,50,59)(H,51,58)(H,52,61)(H,53,60)(H,54,64)(H,62,63)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H4,45,47,55,56,65)/t21-,22-,23-,24-,25-,26-,27-/m0/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:3][C:20]([NH:46][CH2:17][C@H:21]2[CH2:18][NH:47][C:35]3=[C:34]([C:37]([OH:65])=[N:56][C:44](=[NH:45])[NH:55]3)[NH:48]2)=[CH:4][CH:2]=[C:19]1[C:36]([NH:54][C@@H:27]([CH2:9][CH2:15][C:32](=[N:52][C@@H:25]([CH2:7][CH2:13][C:30](=[N:50][C@@H:23]([CH2:5][CH2:11][C:28](=[N:49][C@@H:22]([CH2:6][CH2:12][C:29](=[N:51][C@@H:24]([CH2:8][CH2:14][C:31](=[N:53][C@@H:26]([CH2:10][CH2:16][C:33](=[O:62])[OH:63])[C:42](=[O:74])[OH:75])[OH:60])[C:40](=[O:70])[OH:71])[OH:58])[C:38](=[O:66])[OH:67])[OH:57])[C:39](=[O:68])[OH:69])[OH:59])[C:41](=[O:72])[OH:73])[OH:61])[C:43](=[O:76])[OH:77])=[O:64] |
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