Menu

(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

Formula:C27H29NO4 Mutagenic:none Tumorigenic:none Reproductive Effective:none (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-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)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
MolecularFormulaC27H29NO4
SmilesO[C@](CC1)([C@@H](Cc2ccc3OCc4ccccc4)N(CC4CC4)CC4)[C@@]44c2c3O[C@H]4C1=O
InChIInChI=1S/C27H29NO4/c29-20-10-11-27(30)22-14-19-8-9-21(31-16-18-4-2-1-3-5-18)24-23(19)26(27,25(20)32-24)12-13-28(22)15-17-6-7-17/h1-5,8-9,17,22,25,30H,6-7,10-16H2/t22-,25-,26-,27+/m0/s1
InChIKNIBRTUHQXLSONU-DQTXXJETSA-N
TotalMolweight431.53
Molweight431.53
MonoisotopicMass431.209659
CLogP3.2706
CLogS-4.829
H Acceptors5
H Donors1
TotalSurfaceArea302.08
Relative PSA0.16449
PolarSurfaceArea59
Druglikeness4.4508
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.5
Fragments1
Non HAtoms32
NonCHAtoms5
Electronegative Atoms5
StereoCenters4
Rotatable Bond5
Rings Closures7
Small Rings7
Aromatic Rings2
Aromatic Atoms12
Sp3Atoms18
Symmetricatoms3
Amines1
AlkylAmines1
BasicNitrogens1
StereoConthis enantiomer

Request More Details | (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one


SKU Product Name Product Unit Qty Supplier Email
User Name
User Email
Additional Comments