| Properties | Image |
|---|
| MNX_ID | MNXM108294 |
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| reference | chebi:70210 |
| formula | C45H62N8O9 |
| global charge | 0 |
| mol weight | 859.038 |
| InChIKey | UYJODWDXFNUAQH-IKZMJAGBSA-N |
| InChI | InChI=1S/C45H62N8O9/c1-6-27(4)37-45(62)52-21-13-19-33(52)41(58)46-25-35(55)47-31(23-29-15-9-7-10-16-29)39(56)49-36(26(2)3)44(61)53-22-14-20-34(53)42(59)48-32(24-30-17-11-8-12-18-30)40(57)51-38(28(5)54)43(60)50-37/h7-12,15-18,26-28,31-34,36-38,54H,6,13-14,19-25H2,1-5H3,(H,46,58)(H,47,55)(H,48,59)(H,49,56)(H,50,60)(H,51,57)/t27-,28+,31-,32-,33-,34-,36-,37-,38-/m0/s1 |
| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O |
MNX internals
| InChI (mnx) | InChI=1/C45H62N8O9/c1-6-27(4)37-45(62)52-21-13-19-33(52)41(58)46-25-35(55)47-31(23-29-15-9-7-10-16-29)39(56)49-36(26(2)3)44(61)53-22-14-20-34(53)42(59)48-32(24-30-17-11-8-12-18-30)40(57)51-38(28(5)54)43(60)50-37/h7-12,15-18,26-28,31-34,36-38,54H,6,13-14,19-25H2,1-5H3,(H,46,58)(H,47,55)(H,48,59)(H,49,56)(H,50,60)(H,51,57)/t27-,28+,31-,32-,33-,34-,36-,37-,38-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:6][C@H:27]([CH3:4])[C@H:37]1[C:45](=[O:62])[N:52]2[CH2:21][CH2:13][CH2:19][C@H:33]2[C:41]([OH:58])=[N:46][CH2:25][C:35]([OH:55])=[N:47][C@@H:31]([CH2:23][C:29]2=[CH:15][CH:9]=[CH:7][CH:10]=[CH:16]2)[C:39]([OH:56])=[N:49][C@@H:36]([CH:26]([CH3:2])[CH3:3])[C:44](=[O:61])[N:53]2[CH2:22][CH2:14][CH2:20][C@H:34]2[C:42]([OH:59])=[N:48][C@@H:32]([CH2:24][C:30]2=[CH:17][CH:11]=[CH:8][CH:12]=[CH:18]2)[C:40]([OH:57])=[N:51][C@@H:38]([C@@H:28]([CH3:5])[OH:54])[C:43]([OH:60])=[N:50]1 |
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