| Properties | Image |
|---|
| MNX_ID | MNXM105907 |
 |
| reference | chebi:68216 |
| formula | C33H43ClO14 |
| global charge | 0 |
| mol weight | 699.146 |
| InChIKey | ISFPRQNTHBRRDU-DKSOKNCPSA-N |
| InChI | InChI=1S/C33H43ClO14/c1-14(2)12-22(39)47-24-27(44-18(6)36)31(9)21(43-17(5)35)11-10-15(3)23(34)26-33(41,16(4)30(40)48-26)29(46-20(8)38)25(31)32(13-42-32)28(24)45-19(7)37/h10-11,14,16,21,23-29,41H,3,12-13H2,1-2,4-9H3/b11-10+/t16-,21-,23-,24+,25+,26-,27-,28+,29-,31+,32-,33-/m0/s1 |
| SMILES | C=C1/C=C/[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)[C@@H](OC(C)=O)[C@]3(CO3)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl |
MNX internals
| InChI (mnx) | InChI=1/C33H43ClO14/c1-14(2)12-22(39)47-24-27(44-18(6)36)31(9)21(43-17(5)35)11-10-15(3)23(34)26-33(41,16(4)30(40)48-26)29(46-20(8)38)25(31)32(13-42-32)28(24)45-19(7)37/h10-11,14,16,21,23-29,41H,3,12-13H2,1-2,4-9H3/b11-10+/t16-,21-,23-,24+,25+,26-,27-,28+,29-,31+,32-,33-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH:14]([CH3:2])[CH2:12][C:22](=[O:39])[O:47][C@@H:24]1[C@H:27]([O:44][C:18]([CH3:6])=[O:36])[C@:31]2([CH3:9])[C@@H:21]([O:43][C:17]([CH3:5])=[O:35])/[CH:11]=[CH:10]/[C:15](=[CH2:3])[C@H:23]([Cl:34])[C@H:26]3[C@@:33]([OH:41])([C@@H:16]([CH3:4])[C:30](=[O:40])[O:48]3)[C@@H:29]([O:46][C:20]([CH3:8])=[O:38])[C@H:25]2[C@@:32]2([CH2:13][O:42]2)[C@@H:28]1[O:45][C:19]([CH3:7])=[O:37] |
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