| Properties | Image |
|---|
| MNX_ID | MNXM1172523 |
 |
| reference | envipathM:...0e78f8043505 |
| formula | C54H89O13 |
| global charge | -1 |
| mol weight | 946.293 |
| InChIKey | JHKZLJCULXJRNF-UHFFFAOYSA-M |
| InChI | InChI=1S/C54H90O13/c1-3-5-29-47-49(66-47)39-50-48(67-50)32-21-13-10-16-25-35-53(60)63-41-44(64-54(61)36-26-14-8-6-7-11-19-28-43(56)38-37-42(55)27-4-2)40-62-52(59)34-24-15-9-12-20-30-45-46(65-45)31-22-17-18-23-33-51(57)58/h17,19,22,28,37-38,42-50,55-56H,3-16,18,20-21,23-27,29-36,39-41H2,1-2H3,(H,57,58)/p-1 |
| SMILES | CCCCC1OC1CC1OC1CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC1OC1CC=CCCCC(=O)[O-])OC(=O)CCCCCCCC=CC(O)C=CC(O)CCC |
MNX internals
| InChI (mnx) | InChI=1/C54H90O13/c1-3-5-29-47-49(66-47)39-50-48(67-50)32-21-13-10-16-25-35-53(60)63-41-44(64-54(61)36-26-14-8-6-7-11-19-28-43(56)38-37-42(55)27-4-2)40-62-52(59)34-24-15-9-12-20-30-45-46(65-45)31-22-17-18-23-33-51(57)58/h17,19,22,28,37-38,42-50,55-56H,3-16,18,20-21,23-27,29-36,39-41H2,1-2H3,(H,57,58)/b22-17?,28-19?,38-37?/t42?,43?,44?,45?,46?,47?,48?,49?,50? |
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| SMILES (mnx) | [CH3:1][CH2:3][CH2:5][CH2:29][CH:47]1[CH:49]([CH2:39][CH:50]2[CH:48]([CH2:32][CH2:21][CH2:13][CH2:10][CH2:16][CH2:25][CH2:35][C:53](=[O:60])[O:63][CH2:41][CH:44]([CH2:40][O:62][C:52]([CH2:34][CH2:24][CH2:15][CH2:9][CH2:12][CH2:20][CH2:30][CH:45]3[CH:46]([CH2:31][CH:22]=[CH:17][CH2:18][CH2:23][CH2:33][C:51](=[O:57])[OH:58])[O:65]3)=[O:59])[O:64][C:54]([CH2:36][CH2:26][CH2:14][CH2:8][CH2:6][CH2:7][CH2:11][CH:19]=[CH:28][CH:43]([CH:38]=[CH:37][CH:42]([CH2:27][CH2:4][CH3:2])[OH:55])[OH:56])=[O:61])[O:67]2)[O:66]1 |
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