REL-(1S,3S,3AR,9BS)-ETHYL 4-(4-METHOXYPHENYL)-3A-NITRO-3-(4-NITROPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCHROMENO[3,4-C]PYRROLE-1-CARBOXYLATE

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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 RKJYDMRQQNOIRY-SCVKYSIUSA-N
Smiles CCOC(=O)[C@H]1N[C@@H](c2ccc(cc2)[N+](=O)[O-])[C@]3(C(Oc4ccccc4[C@@H]13)c5ccc(OC)cc5)[N+](=O)[O-]
InChI
InChI=1S/C27H25N3O8/c1-3-37-26(31)23-22-20-6-4-5-7-21(20)38-25(17-10-14-19(36-2)15-11-17)27(22,30(34)35)24(28-23)16-8-12-18(13-9-16)29(32)33/h4-15,22-25,28H,3H2,1-2H3/t22-,23-,24-,25?,27+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H25N3O8
Molecular Weight 519.5
AlogP 4.24
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 148.42
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 38.0

Cross References

Resources Reference
ChEMBL CHEMBL2235532
PubChem 76322516
CONTENTS