Summary
SMILES: OO[C@@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@H](C1)[C@](C3)(O)COC(=O)C)CInChI: InChI=1S/C21H34O5/c1-14(22)25-13-21(23)12-20-10-7-16-18(2,8-4-9-19(16,3)26-24)17(20)6-5-15(21)11-20/h15-17,23-24H,4-13H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1InChIKey: RILAGXHYBRNHMH-SRWWVFQWSA-N
DeepSMILES: OO[C@@]C)CCC[C@@][C@@H]6CC[C@][C@H]6CC[C@H]C6)[C@]C7)O)COC=O)C)))))))))))))C
Scaffold Graph/Node/Bond level: C1CCC2C(C1)CCC13CCC(CCC21)C3
Scaffold Graph/Node level: C1CCC2C(C1)CCC13CCC(CCC21)C3
Scaffold Graph level: C1CCC2C(C1)CCC13CCC(CCC21)C3
Functional groups: CO; COC(C)=O; COO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Prenol lipids
ClassyFire Subclass: Diterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Diterpenoids
NP Classifier Class: Norkaurane diterpenoids
Synonymous chemical names:annosquamosin f, annosquamosin f (16beta-hydroxy-17-acetoxy-18-nor-ent-kauran-4beta-hydroperoxide)
External chemical identifiers:CID:11024959; ZINC:ZINC000095909506
Chemical structure download