| Properties | Image |
|---|
| MNX_ID | MNXM164171 |
 |
| reference | sabiorkM:26669 |
| formula | C21H28O4 |
| global charge | 0 |
| mol weight | 344.451 |
| InChIKey | DKDACGRLOGBANH-HJTSIMOOSA-N |
| InChI | InChI=1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,11,14-17,19,24H,3-8,10H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 |
| SMILES | C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)C=O |
MNX internals
| InChI (mnx) | InChI=1/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,11,14-17,19,24H,3-8,10H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@:20]12[CH2:8][CH2:7][C:13](=[O:23])[CH:9]=[C:12]1[CH2:3][CH2:4][C@H:14]1[C@@H:15]3[CH2:5][CH2:6][C@H:16]([C:18]([CH:11]=[O:22])=[O:25])[C@@:21]3([CH3:2])[CH2:10][C@H:17]([OH:24])[C@@H:19]12 |
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