| Properties | Image |
|---|
| MNX_ID | MNXM105449 |
 |
| reference | chebi:65980 |
| formula | C56H79N9O10S2 |
| global charge | 0 |
| mol weight | 1102.435 |
| InChIKey | KUUZFDUZAFJFSJ-IHTUVIFUSA-N |
| InChI | InChI=1S/C56H79N9O10S2/c1-12-38-50-60-40(30-76-50)52(70)62(9)42(26-31(2)3)48(68)61-45(35(8)66)49(69)57-34(7)33(6)56(74)75-44(28-37-22-17-14-18-23-37)54(72)64(11)46(32(4)5)55(73)65-25-19-24-41(65)53(71)63(10)43(27-36-20-15-13-16-21-36)51-59-39(29-77-51)47(67)58-38/h13-18,20-23,31-35,38-46,66H,12,19,24-30H2,1-11H3,(H,57,69)(H,58,67)(H,61,68)/t33-,34-,35-,38-,39+,40+,41+,42-,43-,44+,45-,46+/m1/s1 |
| SMILES | CC[C@H]1NC(=O)[C@@H]2CSC(=N2)[C@@H](CC2=CC=CC=C2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC2=CC=CC=C2)OC(=O)[C@H](C)[C@@H](C)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CSC1=N2 |
MNX internals
| InChI (mnx) | InChI=1/C56H79N9O10S2/c1-12-38-50-60-40(30-76-50)52(70)62(9)42(26-31(2)3)48(68)61-45(35(8)66)49(69)57-34(7)33(6)56(74)75-44(28-37-22-17-14-18-23-37)54(72)64(11)46(32(4)5)55(73)65-25-19-24-41(65)53(71)63(10)43(27-36-20-15-13-16-21-36)51-59-39(29-77-51)47(67)58-38/h13-18,20-23,31-35,38-46,66H,12,19,24-30H2,1-11H3,(H,57,69)(H,58,67)(H,61,68)/t33-,34-,35-,38-,39+,40+,41+,42-,43-,44+,45-,46+/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:12][C@@H:38]1[C:50]2=[N:60][C@@H:40]([CH2:30][S:76]2)[C:52](=[O:70])[N:62]([CH3:9])[C@H:42]([CH2:26][CH:31]([CH3:2])[CH3:3])[C:48]([OH:68])=[N:61][C@H:45]([C@@H:35]([CH3:8])[OH:66])[C:49]([OH:69])=[N:57][C@H:34]([CH3:7])[C@@H:33]([CH3:6])[C:56](=[O:74])[O:75][C@@H:44]([CH2:28][C:37]2=[CH:22][CH:17]=[CH:14][CH:18]=[CH:23]2)[C:54](=[O:72])[N:64]([CH3:11])[C@@H:46]([CH:32]([CH3:4])[CH3:5])[C:55](=[O:73])[N:65]2[CH2:25][CH2:19][CH2:24][C@H:41]2[C:53](=[O:71])[N:63]([CH3:10])[C@H:43]([CH2:27][C:36]2=[CH:20][CH:15]=[CH:13][CH:16]=[CH:21]2)[C:51]2=[N:59][C@@H:39]([CH2:29][S:77]2)[C:47]([OH:67])=[N:58]1 |
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