| Properties | Image |
|---|
| MNX_ID | MNXM103453 |
 |
| reference | chebi:65563 |
| formula | C27H37BrO3 |
| global charge | 0 |
| mol weight | 489.494 |
| InChIKey | QCSKWFANIUTEHG-KDIQAUPYSA-N |
| InChI | InChI=1S/C27H37BrO3/c1-17(2)7-6-13-27(5)23-11-8-18(3)21(26(23,4)14-12-24(27)28)16-20-15-19(25(30)31)9-10-22(20)29/h7,9-10,15,21,23-24,29H,3,6,8,11-14,16H2,1-2,4-5H3,(H,30,31)/t21-,23+,24-,26+,27-/m1/s1 |
| SMILES | C=C1CC[C@@H]2[C@@](C)(CCC=C(C)C)[C@H](Br)CC[C@@]2(C)[C@@H]1CC1=CC(C(=O)O)=CC=C1O |
MNX internals
| InChI (mnx) | InChI=1/C27H37BrO3/c1-17(2)7-6-13-27(5)23-11-8-18(3)21(26(23,4)14-12-24(27)28)16-20-15-19(25(30)31)9-10-22(20)29/h7,9-10,15,21,23-24,29H,3,6,8,11-14,16H2,1-2,4-5H3,(H,30,31)/t21-,23+,24-,26+,27-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:17]([CH3:2])=[CH:7][CH2:6][CH2:13][C@:27]1([CH3:5])[C@H:23]2[CH2:11][CH2:8][C:18](=[CH2:3])[C@@H:21]([CH2:16][C:20]3=[C:22]([OH:29])[CH:10]=[CH:9][C:19]([C:25](=[O:30])[OH:31])=[CH:15]3)[C@:26]2([CH3:4])[CH2:14][CH2:12][C@H:24]1[Br:28] |
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