Summary
SMILES: CC[C@@H]1CN2CCC34[C@@H]2C[C@@H]1C(=C3Nc1c4cccc1Br)C(=O)OCInChI: InChI=1S/C20H23BrN2O2/c1-3-11-10-23-8-7-20-13-5-4-6-14(21)17(13)22-18(20)16(19(24)25-2)12(11)9-15(20)23/h4-6,11-12,15,22H,3,7-10H2,1-2H3/t11-,12+,15+,20?/m1/s1InChIKey: BEXFFFOCSSEUMG-SDPVTAKPSA-N
DeepSMILES: CC[C@@H]CNCCC[C@@H]5C[C@@H]9C=C6Ncc9cccc6Br)))))))))C=O)OC
Scaffold Graph/Node/Bond level: C1=C2Nc3ccccc3C23CCN2CCC1CC23
Scaffold Graph/Node level: C1CCC2C(C1)NC1CC3CCN4CCC12C4C3
Scaffold Graph level: C1CCC2C(C1)CC1CC3CCC4CCC12C4C3
Functional groups: CN(C)C; cBr; cNC(C)=C(C)C(=O)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Strychnos alkaloids
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids
NP Classifier Class: Corynanthe type|Strychnos type
Synonymous chemical names:12-bromo-19,20-dihydroakuammicine
External chemical identifiers:CID:102494047
Chemical structure download