MolName : (E)-2-[(1R,2R,3R,7R,16R,17S)-5-oxo-8-oxa-4,13-diazapentacyclo[9.7.0.02,7.03,16.013,17]octadec-10-en-16-yl]but-2-enedioic acid |
MolecularFormula : C19H22N2O6 |
Smiles : OC(/C=C(\[C@@](CC1)([C@H]2N1CC1=CCO[C@H](C3)[C@@H]4[C@H]1C2)[C@@H]4NC3=O)/C(O)=O)=O |
InChI : InChI=1S/C19H22N2O6/c22-14-7-12-16-10-5-13-19(17(16)20-14,11(18(25)26)6-15(23)24)2-3-21(13)8-9(10)1-4-27-12/h1,6,10,12-13,16-17H,2-5,7-8H2,(H,20,22)(H,23,24)(H,25,26)/t10-,12+,13+,16-,17-,19+/m1/s1 |
InChIK : LBAWZETUMGOMOM-HTKLFXANSA-N |
TotalMolweight : 374.392 |
Molweight : 374.392 |
MonoisotopicMass : 374.147788 |
CLogP : -1.6267 |
CLogS : -1.358 |
H Acceptors : 8 |
H Donors : 3 |
TotalSurfaceArea : 248.6 |
Relative PSA : 0.36335 |
PolarSurfaceArea : 116.17 |
Druglikeness : 6.1421 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.37037 |
Fragments : 1 |
Non HAtoms : 27 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 6 |
Rotatable Bond : 3 |
Rings Closures : 5 |
Small Rings : 5 |
Sp3Atoms : 16 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 2 |
StereoCon : this enantiomer |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |