(3aR,5aS,8R,9S,9aS,9bS)-2-(1,3-benzodioxol-5-ylmethyl)-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione

Formula:C20H21NO7 Mutagenic:none Tumorigenic:none Reproductive Effective:none (3aR,5aS,8R,9S,9aS,9bS)-2-(1,3-benzodioxol-5-ylmethyl)-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione is a drug-like molecule.

MolName	(3aR,5aS,8R,9S,9aS,9bS)-2-(1,3-benzodioxol-5-ylmethyl)-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione
MolecularFormula	C20H21NO7
Smiles	O[C@H](CC([C@@H](CC[C@H]1C(N2Cc(cc3)cc4c3OCO4)=O)[C@H]3[C@@H]1C2=O)=O)[C@H]3O
InChI	InChI=1S/C20H21NO7/c22-12-6-13(23)18(24)16-10(12)2-3-11-17(16)20(26)21(19(11)25)7-9-1-4-14-15(5-9)28-8-27-14/h1,4-5,10-11,13,16-18,23-24H,2-3,6-8H2/t10-,11+,13+,16+,17-,18+/m1/s1
InChIK	MXQUKIZRBBXJKC-MXYKQYNOSA-N
TotalMolweight	387.387
Molweight	387.387
MonoisotopicMass	387.131804
CLogP	0.4987
CLogS	-3.237
H Acceptors	8
H Donors	2
TotalSurfaceArea	259.31
Relative PSA	0.34272
PolarSurfaceArea	113.37
Druglikeness	3.7201
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.46429
Fragments	1
Non HAtoms	28
NonCHAtoms	8
Electronegative Atoms	8
StereoCenters	6
Rotatable Bond	2
Rings Closures	5
Small Rings	5
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	15
Amides	1
StereoCon	this enantiomer

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1 - (3aR,5aS,8R,9S,9aS,9bS)-2-(1,3-benzodioxol-5-ylmethyl)-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione | 2 - (3aR,5aS,8R,9S,9aS,9bS)-2-(1,3-benzodioxol-5-ylmethyl)-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione

Request More Details | (3aR,5aS,8R,9S,9aS,9bS)-2-(1,3-benzodioxol-5-ylmethyl)-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione

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