(5R,5AR,8AR,9S)-9-HYDROXY-5-(4-METHOXY-PHENAZIN-2-YL)-5,8,8A,9-TETRAHYDRO-5AH-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-6-ONE

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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 UKVRFMBCYKXSLY-MFEWFWNNSA-N
Smiles COc1cc(cc2nc3ccccc3nc12)[C@H]4[C@@H]5[C@H](COC5=O)[C@H](O)c6cc7OCOc7cc46
InChI
InChI=1S/C26H20N2O6/c1-31-21-7-12(6-18-24(21)28-17-5-3-2-4-16(17)27-18)22-13-8-19-20(34-11-33-19)9-14(13)25(29)15-10-32-26(30)23(15)22/h2-9,15,22-23,25,29H,10-11H2,1H3/t15-,22+,23-,25+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H20N2O6
Molecular Weight 456.45
AlogP 3.37
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 100.0
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 34.0

Cross References

Resources Reference
ChEMBL CHEMBL2268869
PubChem 76319574
CONTENTS