| Properties | Image |
|---|
| MNX_ID | MNXM113800 |
 |
| reference | chebi:71949 |
| formula | C70H89N15O13 |
| global charge | 0 |
| mol weight | 1348.574 |
| InChIKey | NJMWWUADORPGGY-AJOXBXEMSA-N |
| InChI | InChI=1S/C70H89N15O13/c1-38(2)30-51-63(91)83-56(32-40-14-6-5-7-15-40)70(98)85-29-13-21-57(85)68(96)82-54(34-43-37-75-48-19-11-9-17-46(43)48)65(93)80-53(33-42-36-74-47-18-10-8-16-45(42)47)64(92)81-55(35-59(73)88)66(94)76-50(26-27-58(72)87)62(90)79-52(31-41-22-24-44(86)25-23-41)67(95)84-60(39(3)4)69(97)77-49(20-12-28-71)61(89)78-51/h5-11,14-19,22-25,36-39,49-57,60,74-75,86H,12-13,20-21,26-35,71H2,1-4H3,(H2,72,87)(H2,73,88)(H,76,94)(H,77,97)(H,78,89)(H,79,90)(H,80,93)(H,81,92)(H,82,96)(H,83,91)(H,84,95)/t49-,50-,51-,52-,53+,54-,55-,56+,57-,60-/m0/s1 |
| SMILES | CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)NC1=O |
MNX internals
| InChI (mnx) | InChI=1/C70H89N15O13/c1-38(2)30-51-63(91)83-56(32-40-14-6-5-7-15-40)70(98)85-29-13-21-57(85)68(96)82-54(34-43-37-75-48-19-11-9-17-46(43)48)65(93)80-53(33-42-36-74-47-18-10-8-16-45(42)47)64(92)81-55(35-59(73)88)66(94)76-50(26-27-58(72)87)62(90)79-52(31-41-22-24-44(86)25-23-41)67(95)84-60(39(3)4)69(97)77-49(20-12-28-71)61(89)78-51/h5-11,14-19,22-25,36-39,49-57,60,74-75,86H,12-13,20-21,26-35,71H2,1-4H3,(H2,72,87)(H2,73,88)(H,76,94)(H,77,97)(H,78,89)(H,79,90)(H,80,93)(H,81,92)(H,82,96)(H,83,91)(H,84,95)/t49-,50-,51-,52-,53+,54-,55-,56+,57-,60-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH:38]([CH3:2])[CH2:30][C@H:51]1[C:63]([OH:91])=[N:83][C@H:56]([CH2:32][C:40]2=[CH:14][CH:6]=[CH:5][CH:7]=[CH:15]2)[C:70](=[O:98])[N:85]2[CH2:29][CH2:13][CH2:21][C@H:57]2[C:68]([OH:96])=[N:82][C@@H:54]([CH2:34][C:43]2=[CH:37][NH:75][C:48]3=[CH:19][CH:11]=[CH:9][CH:17]=[C:46]23)[C:65]([OH:93])=[N:80][C@H:53]([CH2:33][C:42]2=[CH:36][NH:74][C:47]3=[CH:18][CH:10]=[CH:8][CH:16]=[C:45]23)[C:64]([OH:92])=[N:81][C@@H:55]([CH2:35][C:59](=[NH:73])[OH:88])[C:66]([OH:94])=[N:76][C@@H:50]([CH2:26][CH2:27][C:58](=[NH:72])[OH:87])[C:62]([OH:90])=[N:79][C@@H:52]([CH2:31][C:41]2=[CH:23][CH:25]=[C:44]([OH:86])[CH:24]=[CH:22]2)[C:67]([OH:95])=[N:84][C@@H:60]([CH:39]([CH3:3])[CH3:4])[C:69]([OH:97])=[N:77][C@@H:49]([CH2:20][CH2:12][CH2:28][NH2:71])[C:61]([OH:89])=[N:78]1 |
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