C27H39N2O2 | Cheminformatics
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(3R,3aR,4aR,8aS,9aS)-3-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

Formula:C27H39N2O2 Mutagenic:none Tumorigenic:none Reproductive Effective:low (3R,3aR,4aR,8aS,9aS)-3-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is a drug-like molecule.
MolName(3R,3aR,4aR,8aS,9aS)-3-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
MolecularFormulaC27H39N2O2
SmilesC[C@](CCC1)(C[C@@H]([C@H](C2)[C@@H]3C[NH+](CC4)CCN4c4c(C)ccc(C)c4)OC3=O)[C@H]2C1=C
InChIInChI=1S/C27H38N2O2/c1-18-7-8-20(3)24(14-18)29-12-10-28(11-13-29)17-22-21-15-23-19(2)6-5-9-27(23,4)16-25(21)31-26(22)30/h7-8,14,21-23,25H,2,5-6,9-13,15-17H2,1,3-4H3/p+1/t21-,22-,23-,25+,27-/m0/s1
InChIKWNUPSBUTHCFOAD-OKIVGLORSA-O
TotalMolweight423.619
Molweight423.619
MonoisotopicMass423.301153
CLogP2.1831
CLogS-4.708
H Acceptors4
H Donors1
TotalSurfaceArea339.19
Relative PSA0.13025
PolarSurfaceArea33.98
Druglikeness-2.8888
Mutagenicnone
Tumorigenicnone
Reproductive Effectivelow
Irritantnone
Nasty Functions
Shape Index0.51613
Fragments1
Non HAtoms31
NonCHAtoms4
Electronegative Atoms4
StereoCenters5
Rotatable Bond3
Rings Closures5
Small Rings5
Aromatic Rings1
Aromatic Atoms6
Sp3Atoms21
Symmetricatoms2
Amines2
AlkylAmines1
Aromatic Amines1
BasicNitrogens1
StereoConthis enantiomer

Request More Details | (3R,3aR,4aR,8aS,9aS)-3-[[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one


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