(1S,19R)-8,10-DIOXA-4,17-DIAZAHEPTACYCLO[15.4.3.0^{1,18}.0^{4,19}.0^{5,13}.0^{7,11}.0^{14,19}]TETRACOSA-5,7(11),12-TRIENE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key FPOYZIKPNXUUMK-RFRULAFTSA-N
Smiles C1CN2CCC3c4cc5OCOc5cc4N6CC[C@]7(C1)CC[C@]36C27
InChI
InChI=1S/C20H24N2O2/c1-3-19-4-5-20-14(2-8-21(7-1)18(19)20)13-10-16-17(24-12-23-16)11-15(13)22(20)9-6-19/h10-11,14,18H,1-9,12H2/t14?,18?,19-,20+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H24N2O2
Molecular Weight 324.42
AlogP 2.94
Hydrogen Bond Acceptor 4.0
Polar Surface Area 24.94
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 24.0

Cross References

Resources Reference
ChEMBL CHEMBL2296052
PubChem 44631038
CONTENTS