| Properties | Image |
|---|
| MNX_ID | MNXM108809 |
 |
| reference | chebi:69783 |
| formula | C40H44O13 |
| global charge | 0 |
| mol weight | 732.779 |
| InChIKey | NCEFZVURTXZBJM-CLPLISGISA-N |
| InChI | InChI=1S/C40H44O13/c1-16-8-9-50-27(41)6-7-28(42)51-14-20-22-13-25-37(3,23-12-24(23)39(25,48)15-52-34(16)45)26-11-19-18-10-21(18)38(4)30(19)31(40(22,26)53-36(20)47)29(32(43)33(38)44)17(2)35(46)49-5/h8,18,21,23-26,31,33,44,48H,6-7,9-15H2,1-5H3/b16-8+,29-17-/t18-,21-,23-,24+,25-,26+,31+,33+,37+,38+,39+,40+/m1/s1 |
| SMILES | COC(=O)/C(C)=C1\C(=O)[C@H](O)[C@]2(C)C3=C(C[C@@H]4[C@]5(OC(=O)C6=C5C[C@H]5[C@](O)(COC(=O)/C(C)=C/COC(=O)CCC(=O)OC6)[C@H]6C[C@H]6[C@]45C)[C@H]31)[C@H]1C[C@H]12 |
MNX internals
| InChI (mnx) | InChI=1/C40H44O13/c1-16-8-9-50-27(41)6-7-28(42)51-14-20-22-13-25-37(3,23-12-24(23)39(25,48)15-52-34(16)45)26-11-19-18-10-21(18)38(4)30(19)31(40(22,26)53-36(20)47)29(32(43)33(38)44)17(2)35(46)49-5/h8,18,21,23-26,31,33,44,48H,6-7,9-15H2,1-5H3/b16-8+,29-17-/t18-,21-,23-,24+,25-,26+,31+,33+,37+,38+,39+,40+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1]/[C:16]1=[CH:8]\[CH2:9][O:50][C:27](=[O:41])[CH2:6][CH2:7][C:28](=[O:42])[O:51][CH2:14][C:20]2=[C:22]3[CH2:13][C@@H:25]4[C@:37]([CH3:3])([C@@H:23]5[CH2:12][C@@H:24]5[C@@:39]4([OH:48])[CH2:15][O:52][C:34]1=[O:45])[C@@H:26]1[CH2:11][C:19]4=[C:30]5[C@H:31](/[C:29](=[C:17](\[CH3:2])[C:35](=[O:46])[O:49][CH3:5])[C:32](=[O:43])[C@H:33]([OH:44])[C@@:38]5([CH3:4])[C@@H:21]5[CH2:10][C@H:18]45)[C@:40]31[O:53][C:36]2=[O:47] |
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