| Properties | Image |
|---|
| MNX_ID | MNXM106746 |
 |
| reference | chebi:69398 |
| formula | C49H83F3N6O10 |
| global charge | 0 |
| mol weight | 973.229 |
| InChIKey | AGJOOKRGJXJXTE-SAAFPTPOSA-N |
| InChI | InChI=1S/C47H82N6O8.C2HF3O2/c1-4-6-21-37-26-28-45(60-37)33-35-24-25-38-40(46(27-18-20-34(3)59-46)51-44(50-45)53(35)38)42(55)58-36(5-2)22-16-14-12-10-8-7-9-11-13-15-17-23-39-41(54)52(32-19-30-48)43(56)47(57,61-39)29-31-49;3-2(4,5)1(6)7/h6,21,34-40,43,56-57H,4-5,7-20,22-33,48-49H2,1-3H3,(H,50,51);(H,6,7)/b21-6+;/t34-,35+,36?,37+,38-,39-,40-,43-,45+,46-,47+;/m0./s1 |
| SMILES | CC/C=C/[C@@H]1CC[C@]2(C[C@H]3CC[C@H]4[C@@H](C(=O)OC(CC)CCCCCCCCCCCCC[C@@H]5O[C@](O)(CCN)[C@H](O)N(CCCN)C5=O)[C@@]5(CCC[C@H](C)O5)NC(=[N+]34)N2)O1.O=C([O-])C(F)(F)F |
MNX internals
| InChI (mnx) | InChI=1/C47H82N6O8.C2HF3O2/c1-4-6-21-37-26-28-45(60-37)33-35-24-25-38-40(46(27-18-20-34(3)59-46)51-44(50-45)53(35)38)42(55)58-36(5-2)22-16-14-12-10-8-7-9-11-13-15-17-23-39-41(54)52(32-19-30-48)43(56)47(57,61-39)29-31-49;3-2(4,5)1(6)7/h6,21,34-40,43,56-57H,4-5,7-20,22-33,48-49H2,1-3H3,(H,50,51);(H,6,7)/b21-6+;/t34-,35+,36?,37+,38-,39-,40-,43-,45+,46-,47+;/m0./s1 |
 |
| SMILES (mnx) | [C:62]([C:63]([F:64])([F:65])[F:66])(=[O:67])[OH:68].[CH3:1][CH2:4]/[CH:6]=[CH:21]/[C@@H:37]1[CH2:26][CH2:28][C@:45]2([CH2:33][C@H:35]3[CH2:24][CH2:25][C@H:38]4[C@@H:40]([C:42](=[O:55])[O:58][CH:36]([CH2:5][CH3:2])[CH2:22][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:23][C@H:39]5[C:41](=[O:54])[N:52]([CH2:32][CH2:19][CH2:30][NH2:48])[C@@H:43]([OH:56])[C@:47]([CH2:29][CH2:31][NH2:49])([OH:57])[O:61]5)[C@@:46]5([CH2:27][CH2:18][CH2:20][C@H:34]([CH3:3])[O:59]5)[NH:51][C:44](=[N:50]2)[N:53]34)[O:60]1 |
|