| Properties | Image |
|---|
| MNX_ID | MNXM103450 |
 |
| reference | chebi:65560 |
| formula | C27H36Br2O4 |
| global charge | 0 |
| mol weight | 584.389 |
| InChIKey | JTJHSEFMUWUYLU-KXSKSBKOSA-N |
| InChI | InChI=1S/C27H36Br2O4/c1-25(2)21(27(4,32)12-10-22(25)28)9-11-26(3)19-14-18-13-16(24(30)31)5-7-20(18)33-15-17(19)6-8-23(26)29/h5,7,13,15,19,21-23,32H,6,8-12,14H2,1-4H3,(H,30,31)/t19-,21+,22+,23+,26+,27+/m1/s1 |
| SMILES | CC1(C)[C@@H](Br)CC[C@](C)(O)[C@H]1CC[C@@]1(C)[C@@H]2CC3=C(C=CC(C(=O)O)=C3)OC=C2CC[C@@H]1Br |
MNX internals
| InChI (mnx) | InChI=1/C27H36Br2O4/c1-25(2)21(27(4,32)12-10-22(25)28)9-11-26(3)19-14-18-13-16(24(30)31)5-7-20(18)33-15-17(19)6-8-23(26)29/h5,7,13,15,19,21-23,32H,6,8-12,14H2,1-4H3,(H,30,31)/t19-,21+,22+,23+,26+,27+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:25]1([CH3:2])[C@H:21]([CH2:9][CH2:11][C@@:26]2([CH3:3])[C@@H:19]3[CH2:14][C:18]4=[C:20]([CH:7]=[CH:5][C:16]([C:24](=[O:30])[OH:31])=[CH:13]4)[O:33][CH:15]=[C:17]3[CH2:6][CH2:8][C@@H:23]2[Br:29])[C@@:27]([CH3:4])([OH:32])[CH2:12][CH2:10][C@@H:22]1[Br:28] |
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