PROPIONIC 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 PTOYQFGGBXYCIN-YDNQXUAWSA-N
Smiles CCC(=O)O[C@H]1[C@H]2COC(=O)[C@@H]2[C@H](c3cc(OC)c4nc5ccccc5nc4c3)c6cc7OCOc7cc16
InChI
InChI=1S/C29H24N2O7/c1-3-24(32)38-28-16-11-22-21(36-13-37-22)10-15(16)25(26-17(28)12-35-29(26)33)14-8-20-27(23(9-14)34-2)31-19-7-5-4-6-18(19)30-20/h4-11,17,25-26,28H,3,12-13H2,1-2H3/t17-,25+,26-,28+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H24N2O7
Molecular Weight 512.51
AlogP 4.42
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 5.0
Polar Surface Area 106.07
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 38.0

Cross References

Resources Reference
ChEMBL CHEMBL2268879
PubChem 76312328
CONTENTS