4-O-DEMETHYLEPIPODOPHYLLOTOXINYL-5'-BROMONICOTINATE

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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 FTJFOKINBUMOLH-YMACDFMISA-N
Smiles COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC(=O)c4cncc(Br)c4)c5cc6OCOc6cc25
InChI
InChI=1S/C27H22BrNO9/c1-33-20-4-12(5-21(34-2)24(20)30)22-15-6-18-19(37-11-36-18)7-16(15)25(17-10-35-27(32)23(17)22)38-26(31)13-3-14(28)9-29-8-13/h3-9,17,22-23,25,30H,10-11H2,1-2H3/t17-,22+,23-,25+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H22BrNO9
Molecular Weight 584.37
AlogP 3.53
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 122.64
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 38.0

Cross References

Resources Reference
ChEMBL CHEMBL2262716
PubChem 76312227
CONTENTS