UNDECANOIC 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

/static/temp/default.svg Search structure
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 UQEMPIVKEDHFQG-YRNZWDRTSA-N
Smiles CCCCCCCCCCC(=O)O[C@H]1[C@H]2COC(=O)[C@@H]2[C@H](c3cc(OC)c4nc5ccccc5nc4c3)c6cc7OCOc7cc16
InChI
InChI=1S/C37H40N2O7/c1-3-4-5-6-7-8-9-10-15-32(40)46-36-24-19-30-29(44-21-45-30)18-23(24)33(34-25(36)20-43-37(34)41)22-16-28-35(31(17-22)42-2)39-27-14-12-11-13-26(27)38-28/h11-14,16-19,25,33-34,36H,3-10,15,20-21H2,1-2H3/t25-,33+,34-,36+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H40N2O7
Molecular Weight 624.72
AlogP 8.07
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 13.0
Polar Surface Area 106.07
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 46.0

Cross References

Resources Reference
ChEMBL CHEMBL2268866
PubChem 76312326
CONTENTS