| Properties | Image |
|---|
| MNX_ID | MNXM161010 |
 |
| reference | chebi:83950 |
| formula | C57H91N9O14 |
| global charge | 0 |
| mol weight | 1126.404 |
| InChIKey | WRIUTPDMSISMSW-RVQHATKUSA-N |
| InChI | InChI=1S/C57H91N9O14/c1-18-34(9)47-49(70)58-30-42(67)62(13)45(32(5)6)50(71)59-39(28-37-23-25-38(79-17)26-24-37)57(78)80-36(11)52(73)66-27-21-20-22-40(66)53(74)63(14)46(33(7)8)51(72)60-44(31(3)4)55(76)61(12)41(29-43(68)69)54(75)65(16)48(35(10)19-2)56(77)64(47)15/h23-26,31-36,39-41,44-48H,18-22,27-30H2,1-17H3,(H,58,70)(H,59,71)(H,60,72)(H,68,69)/t34-,35-,36+,39-,40-,41-,44-,45-,46-,47-,48?/m0/s1 |
| SMILES | CC[C@H](C)C1C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=C(OC)C=C2)C(=O)O[C@H](C)C(=O)N2CCCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N1C |
MNX internals
| InChI (mnx) | InChI=1/C57H91N9O14/c1-18-34(9)47-49(70)58-30-42(67)62(13)45(32(5)6)50(71)59-39(28-37-23-25-38(79-17)26-24-37)57(78)80-36(11)52(73)66-27-21-20-22-40(66)53(74)63(14)46(33(7)8)51(72)60-44(31(3)4)55(76)61(12)41(29-43(68)69)54(75)65(16)48(35(10)19-2)56(77)64(47)15/h23-26,31-36,39-41,44-48H,18-22,27-30H2,1-17H3,(H,58,70)(H,59,71)(H,60,72)(H,68,69)/t34-,35-,36+,39-,40-,41-,44-,45-,46-,47-,48?/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:18][C@H:34]([CH3:9])[C@H:47]1[C:49]([OH:70])=[N:58][CH2:30][C:42](=[O:67])[N:62]([CH3:13])[C@@H:45]([CH:32]([CH3:5])[CH3:6])[C:50]([OH:71])=[N:59][C@@H:39]([CH2:28][C:37]2=[CH:24][CH:26]=[C:38]([O:79][CH3:17])[CH:25]=[CH:23]2)[C:57](=[O:78])[O:80][C@H:36]([CH3:11])[C:52](=[O:73])[N:66]2[CH2:27][CH2:21][CH2:20][CH2:22][C@H:40]2[C:53](=[O:74])[N:63]([CH3:14])[C@@H:46]([CH:33]([CH3:7])[CH3:8])[C:51]([OH:72])=[N:60][C@@H:44]([CH:31]([CH3:3])[CH3:4])[C:55](=[O:76])[N:61]([CH3:12])[C@@H:41]([CH2:29][C:43](=[O:68])[OH:69])[C:54](=[O:75])[N:65]([CH3:16])[CH:48]([C@@H:35]([CH3:10])[CH2:19][CH3:2])[C:56](=[O:77])[N:64]1[CH3:15] |
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