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(7E)-3-(cyclopropylmethyl)-7-[(E)-[3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

Formula:C40H46N4O6 Mutagenic:none Tumorigenic:none Reproductive Effective:none (7E)-3-(cyclopropylmethyl)-7-[(E)-[3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is not a drug-like molecule.
MolName(7E)-3-(cyclopropylmethyl)-7-[(E)-[3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
MolecularFormulaC40H46N4O6
SmilesOC(CC1)(C(Cc2ccc3O)N(CC4CC4)CC4)C44c2c3OC4/C1=N/N=C(\CCC(C(C1)N(CC2CC2)CC2)(C22c3c1cc1)O)/C2Oc3c1O
InChIInChI=1S/C40H46N4O6/c45-27-7-5-23-17-29-39(47)11-9-25(35-37(39,31(23)33(27)49-35)13-15-43(29)19-21-1-2-21)41-42-26-10-12-40(48)30-18-24-6-8-28(46)34-32(24)38(40,36(26)50-34)14-16-44(30)20-22-3-4-22/h5-8,21-22,29-30,35-36,45-48H,1-4,9-20H2
InChIKGSYDZKZBXPTRGD-UHFFFAOYSA-N
TotalMolweight678.827
Molweight678.827
MonoisotopicMass678.341736
CLogP4.7534
CLogS-6.636
H Acceptors10
H Donors4
TotalSurfaceArea446.76
Relative PSA0.22947
PolarSurfaceArea130.58
Druglikeness4.9845
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsdimethylene-hydrazine
Shape Index0.4
Fragments1
Non HAtoms50
NonCHAtoms10
Electronegative Atoms10
StereoCenters8
Rotatable Bond5
Rings Closures12
Small Rings12
Aromatic Rings2
Aromatic Atoms12
Sp3Atoms34
Symmetricatoms26
Amines2
AlkylAmines2
BasicNitrogens2
StereoConunknown chirality

Request More Details | (7E)-3-(cyclopropylmethyl)-7-[(E)-[3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]hydrazinylidene]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol


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