BENZOIC 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 BSKHGVSVXPLKHJ-QUIJNWHWSA-N
Smiles COc1cc(cc2nc3ccccc3nc12)[C@H]4[C@@H]5[C@H](COC5=O)[C@H](OC(=O)c6ccccc6)c7cc8OCOc8cc47
InChI
InChI=1S/C33H24N2O7/c1-38-27-12-18(11-24-30(27)35-23-10-6-5-9-22(23)34-24)28-19-13-25-26(41-16-40-25)14-20(19)31(21-15-39-33(37)29(21)28)42-32(36)17-7-3-2-4-8-17/h2-14,21,28-29,31H,15-16H2,1H3/t21-,28+,29-,31+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H24N2O7
Molecular Weight 560.55
AlogP 5.42
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 5.0
Polar Surface Area 106.07
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 42.0

Cross References

Resources Reference
ChEMBL CHEMBL2268875
PubChem 76319577
CONTENTS