| Properties | Image |
|---|
| MNX_ID | MNXM39914 |
 |
| reference | chebi:60226 |
| formula | C68H97IN14O25 |
| global charge | 0 |
| mol weight | 1637.501 |
| InChIKey | NWAUTCSBQKRQPH-NWJDGMQSSA-N |
| InChI | InChI=1S/C68H97IN14O25/c1-8-34(4)55(82-67(106)56(36(6)84)83-57(96)35(5)73-59(98)41(76-64(103)47(31-53(94)95)74-37(7)85)20-14-15-29-71-58(97)39-18-12-13-19-40(39)69)65(104)72-32-49(87)75-46(30-38-16-10-9-11-17-38)63(102)78-44(23-27-51(90)91)62(101)81-54(33(2)3)66(105)79-42(21-25-48(70)86)60(99)77-43(22-26-50(88)89)61(100)80-45(68(107)108)24-28-52(92)93/h9-13,16-19,33-36,41-47,54-56,84H,8,14-15,20-32H2,1-7H3,(H2,70,86)(H,71,97)(H,72,104)(H,73,98)(H,74,85)(H,75,87)(H,76,103)(H,77,99)(H,78,102)(H,79,105)(H,80,100)(H,81,101)(H,82,106)(H,83,96)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,107,108)/t34-,35-,36+,41-,42-,43-,44-,45-,46-,47-,54-,55-,56-/m0/s1 |
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C1=C(I)C=CC=C1)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C |
MNX internals
| InChI (mnx) | InChI=1/C68H97IN14O25/c1-8-34(4)55(82-67(106)56(36(6)84)83-57(96)35(5)73-59(98)41(76-64(103)47(31-53(94)95)74-37(7)85)20-14-15-29-71-58(97)39-18-12-13-19-40(39)69)65(104)72-32-49(87)75-46(30-38-16-10-9-11-17-38)63(102)78-44(23-27-51(90)91)62(101)81-54(33(2)3)66(105)79-42(21-25-48(70)86)60(99)77-43(22-26-50(88)89)61(100)80-45(68(107)108)24-28-52(92)93/h9-13,16-19,33-36,41-47,54-56,84H,8,14-15,20-32H2,1-7H3,(H2,70,86)(H,71,97)(H,72,104)(H,73,98)(H,74,85)(H,75,87)(H,76,103)(H,77,99)(H,78,102)(H,79,105)(H,80,100)(H,81,101)(H,82,106)(H,83,96)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,107,108)/t34-,35-,36+,41-,42-,43-,44-,45-,46-,47-,54-,55-,56-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:8][C@H:34]([CH3:4])[C@@H:55]([C:65](=[N:72][CH2:32][C:49](=[N:75][C@@H:46]([CH2:30][C:38]1=[CH:16][CH:10]=[CH:9][CH:11]=[CH:17]1)[C:63](=[N:78][C@@H:44]([CH2:23][CH2:27][C:51](=[O:90])[OH:91])[C:62](=[N:81][C@@H:54]([CH:33]([CH3:2])[CH3:3])[C:66](=[N:79][C@@H:42]([CH2:21][CH2:25][C:48](=[NH:70])[OH:86])[C:60](=[N:77][C@@H:43]([CH2:22][CH2:26][C:50](=[O:88])[OH:89])[C:61](=[N:80][C@@H:45]([CH2:24][CH2:28][C:52](=[O:92])[OH:93])[C:68](=[O:107])[OH:108])[OH:100])[OH:99])[OH:105])[OH:101])[OH:102])[OH:87])[OH:104])[N:82]=[C:67]([C@H:56]([C@@H:36]([CH3:6])[OH:84])[N:83]=[C:57]([C@H:35]([CH3:5])[N:73]=[C:59]([C@H:41]([CH2:20][CH2:14][CH2:15][CH2:29][N:71]=[C:58]([C:39]1=[CH:18][CH:12]=[CH:13][CH:19]=[C:40]1[I:69])[OH:97])[N:76]=[C:64]([C@H:47]([CH2:31][C:53](=[O:94])[OH:95])[N:74]=[C:37]([CH3:7])[OH:85])[OH:103])[OH:98])[OH:96])[OH:106] |
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