| Properties | Image |
|---|
| MNX_ID | MNXM1129784 |
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| reference | chebi:177399 |
| formula | C55H87NO14 |
| global charge | 0 |
| mol weight | 986.294 |
| InChIKey | YYSFXUWWPNHNAZ-FSDZSESISA-N |
| InChI | InChI=1S/C55H87NO14/c1-12-67-26-27-68-45-24-22-41(31-48(45)65-10)30-37(5)47-33-44(57)36(4)29-39(7)50(59)51(66-11)49(58)38(6)28-34(2)18-14-13-15-19-35(3)46(64-9)32-42-23-21-40(8)55(63,70-42)52(60)53(61)56-25-17-16-20-43(56)54(62)69-47/h13-15,18-19,29,34,36-38,40-43,45-48,50-51,59,63H,12,16-17,20-28,30-33H2,1-11H3/b15-13+,18-14-,35-19+,39-29+/t34-,36-,37-,38-,40-,41+,42+,43+,45-,46+,47+,48-,50-,51+,55-/m1/s1 |
| SMILES | CCOCCO[C@@H]1CC[C@@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C\C=C(/C)[C@@H](OC)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)C[C@H]1OC |
MNX internals
| InChI (mnx) | InChI=1/C55H87NO14/c1-12-67-26-27-68-45-24-22-41(31-48(45)65-10)30-37(5)47-33-44(57)36(4)29-39(7)50(59)51(66-11)49(58)38(6)28-34(2)18-14-13-15-19-35(3)46(64-9)32-42-23-21-40(8)55(63,70-42)52(60)53(61)56-25-17-16-20-43(56)54(62)69-47/h13-15,18-19,29,34,36-38,40-43,45-48,50-51,59,63H,12,16-17,20-28,30-33H2,1-11H3/b15-13+,18-14-,35-19+,39-29+/t34-,36-,37-,38-,40-,41+,42+,43+,45-,46+,47+,48-,50-,51+,55-/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:12][O:67][CH2:26][CH2:27][O:68][C@@H:45]1[CH2:24][CH2:22][C@@H:41]([CH2:30][C@@H:37]([CH3:5])[C@@H:47]2[CH2:33][C:44](=[O:57])[C@H:36]([CH3:4])/[CH:29]=[C:39](\[CH3:7])[C@@H:50]([OH:59])[C@@H:51]([O:66][CH3:11])[C:49](=[O:58])[C@H:38]([CH3:6])[CH2:28][C@H:34]([CH3:2])/[CH:18]=[CH:14]\[CH:13]=[CH:15]\[CH:19]=[C:35](/[CH3:3])[C@@H:46]([O:64][CH3:9])[CH2:32][C@@H:42]3[CH2:23][CH2:21][C@@H:40]([CH3:8])[C@:55]([OH:63])([C:52](=[O:60])[C:53](=[O:61])[N:56]4[CH2:25][CH2:17][CH2:16][CH2:20][C@H:43]4[C:54](=[O:62])[O:69]2)[O:70]3)[CH2:31][C@H:48]1[O:65][CH3:10] |
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