(3aS-(3aalpha,4beta,9alpha,9abeta))-4-((1,3,3a,4,9,9a-Hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxonaphtho(2,3-c)furan-4-yl)amino)benzonitrile

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Basic information

CAS: 138355-96-1
Standard SMILES: COc1cc2c(cc1OC)[C@@H](Nc1ccc(C#N)cc1)[C@H]1COC(=O)[C@@H]1[C@@H]2c1cc(OC)c(O)c(OC)c1
InChIKey: WGEAIKSPJFUISL-ULBKPHCJSA-N
Molecular formula: C29H28N2O7
Average molar mass: 516.5 g/mol
Monoisotopic mass: 516.18965124

Names & identifiers

Preferred name: (3aS-(3aalpha,4beta,9alpha,9abeta))-4-((1,3,3a,4,9,9a-Hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxonaphtho(2,3-c)furan-4-yl)amino)benzonitrile
IUPAC: 4-[[(3aS,4S,9R,9aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxo-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl]amino]benzonitrile

Names & synonyms

138355-96-1NSC 642328(3aS-(3aalpha,4beta,9alpha,9abeta))-4-((1,3,3a,4,9,9a-Hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxonaphtho(2,3-c)furan-4-yl)amino)benzonitrileNSC-6423283FWX866PK4CHEMBL1000994-{[(3aS,4S,9R,9aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxo-1H,3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-4-yl]amino}benzonitrileNaphtho[2,3-c]furan, benzonitrile deriv.4-[[(3aS,4S,9R,9aR)-1,3,3a,4,9,9a-Hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxonaphtho[2,3-c]furan-4-yl]amino]benzonitrile4-[[(3aS,4S,9R,9aR)-9-(4-hydroxy-3,5-dimethoxy-phenyl)-6,7-dimethoxy-1-oxo-3a,4,9,9a-tetrahydro-3H-benzo[f]isobenzofuran-4-yl]amino]benzonitrileBenzonitrile, 4-[[(3aS,4S,9R,9aR)-1,3,3a,4,9,9a-hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxonaphtho[2,3-c]furan-4-yl]amino]-Benzonitrile, 4-[[1,3,3a,4,9,9a-hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxonaphtho[2,3-c]furan-4-yl]amino]-, [3aS-(3a.alpha.,4.beta.,9.alpha.,9a.beta.)]-

Show more names

Benzonitrile, 4-[[1,3,3a,4,9,9a-hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1-oxonaphtho[2,3-c]furan-4-yl]amino]-, [3aS-(3aalpha,4beta,9alpha,9abeta)]-

Database identifiers

CAS: 138355-96-1
PubChem CID: 468865
ChEMBL: CHEMBL100099
UNII: 3FWX866PK4
Nikkaji: J467.439A

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 119 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 9
Rotatable bonds: 7
Heavy atoms: 38
Formal charge: 0
Complexity: 856

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