| Properties | Image |
|---|
| MNX_ID | MNXM148233 |
 |
| reference | metacycM:CPD-17739 |
| formula | C52H81N7O13 |
| global charge | 0 |
| mol weight | 1012.256 |
| InChIKey | AWKGNDBMYLFLDS-ORVOSXBPSA-N |
| InChI | InChI=1S/C52H81N7O13/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-41(65)54-38-21-20-27-53-50(70)45-46(66)32(2)30-59(45)52(72)43(34(4)61)56-49(69)44(40(64)28-35-23-25-36(62)26-24-35)57-48(68)39-29-37(63)31-58(39)51(71)42(33(3)60)55-47(38)67/h9-10,12-13,23-26,32-34,37-40,42-46,60-64,66H,5-8,11,14-22,27-31H2,1-4H3,(H,53,70)(H,54,65)(H,55,67)(H,56,69)(H,57,68)/b10-9-,13-12-/t32-,33+,34+,37+,38-,39-,40+,42-,43-,44-,45-,46-/m0/s1 |
| SMILES | CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@H]1CCCNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)CC2=CC=C(O)C=C2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O |
MNX internals
| InChI (mnx) | InChI=1/C52H81N7O13/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-41(65)54-38-21-20-27-53-50(70)45-46(66)32(2)30-59(45)52(72)43(34(4)61)56-49(69)44(40(64)28-35-23-25-36(62)26-24-35)57-48(68)39-29-37(63)31-58(39)51(71)42(33(3)60)55-47(38)67/h9-10,12-13,23-26,32-34,37-40,42-46,60-64,66H,5-8,11,14-22,27-31H2,1-4H3,(H,53,70)(H,54,65)(H,55,67)(H,56,69)(H,57,68)/b10-9-,13-12-/t32-,33+,34+,37+,38-,39-,40+,42-,43-,44-,45-,46-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:5][CH2:6][CH2:7][CH2:8]/[CH:9]=[CH:10]\[CH2:11]/[CH:12]=[CH:13]\[CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:22][C:41](=[N:54][C@H:38]1[CH2:21][CH2:20][CH2:27][N:53]=[C:50]([OH:70])[C@@H:45]2[C@@H:46]([OH:66])[C@@H:32]([CH3:2])[CH2:30][N:59]2[C:52](=[O:72])[C@H:43]([C@@H:34]([CH3:4])[OH:61])[N:56]=[C:49]([OH:69])[C@H:44]([C@@H:40]([CH2:28][C:35]2=[CH:24][CH:26]=[C:36]([OH:62])[CH:25]=[CH:23]2)[OH:64])[N:57]=[C:48]([OH:68])[C@@H:39]2[CH2:29][C@@H:37]([OH:63])[CH2:31][N:58]2[C:51](=[O:71])[C@H:42]([C@@H:33]([CH3:3])[OH:60])[N:55]=[C:47]1[OH:67])[OH:65] |
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