HEXADECANOIC ACID(5S,5AR,8AR,9R)-9-(4-METHOXY-PHENAZIN-2-YL)-8-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL ESTER

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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 BWKIMRRHTHXCQI-UIIGQQCMSA-N
Smiles CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H]2COC(=O)[C@@H]2[C@H](c3cc(OC)c4nc5ccccc5nc4c3)c6cc7OCOc7cc16
InChI
InChI=1S/C42H50N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-37(45)51-41-29-24-35-34(49-26-50-35)23-28(29)38(39-30(41)25-48-42(39)46)27-21-33-40(36(22-27)47-2)44-32-19-17-16-18-31(32)43-33/h16-19,21-24,30,38-39,41H,3-15,20,25-26H2,1-2H3/t30-,38+,39-,41+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H50N2O7
Molecular Weight 694.86
AlogP 10.35
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 18.0
Polar Surface Area 106.07
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 51.0

Cross References

Resources Reference
ChEMBL CHEMBL2268868
PubChem 76308634
CONTENTS