| Properties | Image |
|---|
| MNX_ID | MNXM162179 |
 |
| reference | chebi:79378 |
| formula | C69H98N14O16S |
| global charge | 0 |
| mol weight | 1411.692 |
| InChIKey | LVDHPKZEFLKZEK-PCDMIGNDSA-N |
| InChI | InChI=1S/C69H98N14O16S/c1-8-38(5)57(82-67(96)58(39(6)9-2)81-60(89)46(71)30-42-24-26-44(84)27-25-42)66(95)75-48(22-15-16-28-70)61(90)73-35-54(85)80-56(37(3)4)65(94)77-49(31-41-18-11-10-12-19-41)62(91)76-50(32-43-34-72-47-21-14-13-20-45(43)47)63(92)78-51(33-55(86)87)68(97)83-29-17-23-53(83)64(93)74-40(7)59(88)79-52(36-100)69(98)99/h10-14,18-21,24-27,34,37-40,46,48-53,56-58,72,84,100H,8-9,15-17,22-23,28-33,35-36,70-71H2,1-7H3,(H,73,90)(H,74,93)(H,75,95)(H,76,91)(H,77,94)(H,78,92)(H,79,88)(H,80,85)(H,81,89)(H,82,96)(H,86,87)(H,98,99)/t38-,39-,40-,46-,48-,49-,50-,51-,52-,53-,56-,57-,58-/m0/s1 |
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)O)C(C)C |
MNX internals
| InChI (mnx) | InChI=1/C69H98N14O16S/c1-8-38(5)57(82-67(96)58(39(6)9-2)81-60(89)46(71)30-42-24-26-44(84)27-25-42)66(95)75-48(22-15-16-28-70)61(90)73-35-54(85)80-56(37(3)4)65(94)77-49(31-41-18-11-10-12-19-41)62(91)76-50(32-43-34-72-47-21-14-13-20-45(43)47)63(92)78-51(33-55(86)87)68(97)83-29-17-23-53(83)64(93)74-40(7)59(88)79-52(36-100)69(98)99/h10-14,18-21,24-27,34,37-40,46,48-53,56-58,72,84,100H,8-9,15-17,22-23,28-33,35-36,70-71H2,1-7H3,(H,73,90)(H,74,93)(H,75,95)(H,76,91)(H,77,94)(H,78,92)(H,79,88)(H,80,85)(H,81,89)(H,82,96)(H,86,87)(H,98,99)/t38-,39-,40-,46-,48-,49-,50-,51-,52-,53-,56-,57-,58-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:8][C@H:38]([CH3:5])[C@@H:57]([C:66](=[N:75][C@@H:48]([CH2:22][CH2:15][CH2:16][CH2:28][NH2:70])[C:61](=[N:73][CH2:35][C:54](=[N:80][C@@H:56]([CH:37]([CH3:3])[CH3:4])[C:65](=[N:77][C@@H:49]([CH2:31][C:41]1=[CH:18][CH:11]=[CH:10][CH:12]=[CH:19]1)[C:62](=[N:76][C@@H:50]([CH2:32][C:43]1=[CH:34][NH:72][C:47]2=[CH:21][CH:14]=[CH:13][CH:20]=[C:45]12)[C:63](=[N:78][C@@H:51]([CH2:33][C:55](=[O:86])[OH:87])[C:68]([N:83]1[CH2:29][CH2:17][CH2:23][C@H:53]1[C:64](=[N:74][C@@H:40]([CH3:7])[C:59](=[N:79][C@@H:52]([CH2:36][SH:100])[C:69](=[O:98])[OH:99])[OH:88])[OH:93])=[O:97])[OH:92])[OH:91])[OH:94])[OH:85])[OH:90])[OH:95])[N:82]=[C:67]([C@H:58]([C@@H:39]([CH3:6])[CH2:9][CH3:2])[N:81]=[C:60]([C@H:46]([CH2:30][C:42]1=[CH:25][CH:27]=[C:44]([OH:84])[CH:26]=[CH:24]1)[NH2:71])[OH:89])[OH:96] |
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