| Properties | Image |
|---|
| MNX_ID | MNXM819763 |
 |
| reference | sabiorkM:31049 |
| formula | C45H58N12O21 |
| global charge | 0 |
| mol weight | 1103.022 |
| InChIKey | WHTOOBRINZIYQS-PGZRKTTBSA-N |
| InChI | InChI=1S/C45H58N12O21/c46-45-54-36-35(38(66)55-45)57-19-56(18-22(57)17-47-36)21-3-1-20(2-4-21)37(65)53-28(44(77)78)9-15-33(62)51-26(42(73)74)7-13-31(60)49-24(40(69)70)5-11-29(58)48-23(39(67)68)6-12-30(59)50-25(41(71)72)8-14-32(61)52-27(43(75)76)10-16-34(63)64/h1-4,22-28H,5-19H2,(H,48,58)(H,49,60)(H,50,59)(H,51,62)(H,52,61)(H,53,65)(H,63,64)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H4,46,47,54,55,66)/t22-,23+,24+,25+,26+,27+,28+/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)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/C45H58N12O21/c46-45-54-36-35(38(66)55-45)57-19-56(18-22(57)17-47-36)21-3-1-20(2-4-21)37(65)53-28(44(77)78)9-15-33(62)51-26(42(73)74)7-13-31(60)49-24(40(69)70)5-11-29(58)48-23(39(67)68)6-12-30(59)50-25(41(71)72)8-14-32(61)52-27(43(75)76)10-16-34(63)64/h1-4,22-28H,5-19H2,(H,48,58)(H,49,60)(H,50,59)(H,51,62)(H,52,61)(H,53,65)(H,63,64)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H4,46,47,54,55,66)/t22-,23+,24+,25+,26+,27+,28+/m0/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:3][C:21]([N:56]2[CH2:18][C@@H:22]3[CH2:17][NH:47][C:36]4=[C:35]([C:38]([OH:66])=[N:55][C:45](=[NH:46])[NH:54]4)[N:57]3[CH2:19]2)=[CH:4][CH:2]=[C:20]1[C:37]([NH:53][C@H:28]([CH2:9][CH2:15][C:33](=[N:51][C@H:26]([CH2:7][CH2:13][C:31](=[N:49][C@H:24]([CH2:5][CH2:11][C:29](=[N:48][C@H:23]([CH2:6][CH2:12][C:30](=[N:50][C@H:25]([CH2:8][CH2:14][C:32](=[N:52][C@H:27]([CH2:10][CH2:16][C:34](=[O:63])[OH:64])[C:43](=[O:75])[OH:76])[OH:61])[C:41](=[O:71])[OH:72])[OH:59])[C:39](=[O:67])[OH:68])[OH:58])[C:40](=[O:69])[OH:70])[OH:60])[C:42](=[O:73])[OH:74])[OH:62])[C:44](=[O:77])[OH:78])=[O:65] |
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