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(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-[[(2R)-oxolan-2-yl]methyl]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

Formula:C21H25NO5 Mutagenic:none Tumorigenic:none Reproductive Effective:none (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-[[(2R)-oxolan-2-yl]methyl]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is a drug-like molecule.
MolName(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-[[(2R)-oxolan-2-yl]methyl]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
MolecularFormulaC21H25NO5
SmilesO[C@](CC1)([C@@H](Cc2ccc3O)N(C[C@@H]4OCCC4)CC4)[C@@]44c2c3O[C@H]4C1=O
InChIInChI=1S/C21H25NO5/c23-14-4-3-12-10-16-21(25)6-5-15(24)19-20(21,17(12)18(14)27-19)7-8-22(16)11-13-2-1-9-26-13/h3-4,13,16,19,23,25H,1-2,5-11H2/t13-,16+,19+,20+,21-/m1/s1
InChIKJZVPTJLHOJSOLQ-JXCXWWAUSA-N
TotalMolweight371.432
Molweight371.432
MonoisotopicMass371.173274
CLogP1.1522
CLogS-3.061
H Acceptors6
H Donors2
TotalSurfaceArea248.67
Relative PSA0.2525
PolarSurfaceArea79.23
Druglikeness2.7695
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.44444
Fragments1
Non HAtoms27
NonCHAtoms6
Electronegative Atoms6
StereoCenters5
Rotatable Bond2
Rings Closures6
Small Rings6
Aromatic Rings1
Aromatic Atoms6
Sp3Atoms19
Amines1
AlkylAmines1
BasicNitrogens1
StereoConthis enantiomer

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