EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:181374 - 3-Deoxo-4b-deoxypaxilline
| Formula | C27H35NO2 |
| Net Charge | 0 |
| Average Mass | 405.582 |
| Monoisotopic Mass | 405.26678 |
| SMILES | [H][C@@]12CC[C@@]3([H])C4=CC[C@@]([H])(C(C)(C)O)O[C@@]4([H])CC[C@]3(C)[C@@]1(C)c1nc3ccccc3c1C2 |
| InChI | InChI=1S/C27H35NO2/c1-25(2,29)23-12-10-18-20-11-9-16-15-19-17-7-5-6-8-21(17)28-24(19)27(16,4)26(20,3)14-13-22(18)30-23/h5-8,10,16,20,22-23,28-29H,9,11-15H2,1-4H3/t16-,20-,22-,23-,26-,27+/m0/s1 |
| InChIKey | FDYCJJJTQUSEOV-HEPDKZGESA-N |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 3-Deoxo-4b-deoxypaxilline (CHEBI:181374) is a organic heterotricyclic compound (CHEBI:26979) |
| 3-Deoxo-4b-deoxypaxilline (CHEBI:181374) is a organooxygen compound (CHEBI:36963) |
| IUPAC Name |
|---|
| 2-[(1S,2S,5S,7S,11R,14S)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-7-yl]propan-2-ol |