4-O-DEMETHYLEPIPODOPHYLLOTOXINYL-ISONICOTINATE

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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 MPVUUZXRTUWVRS-YMACDFMISA-N
Smiles COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC(=O)c4ccncc4)c5cc6OCOc6cc25
InChI
InChI=1S/C27H23NO9/c1-32-20-7-14(8-21(33-2)24(20)29)22-15-9-18-19(36-12-35-18)10-16(15)25(17-11-34-27(31)23(17)22)37-26(30)13-3-5-28-6-4-13/h3-10,17,22-23,25,29H,11-12H2,1-2H3/t17-,22+,23-,25+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H23NO9
Molecular Weight 505.47
AlogP 2.78
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 37.0

Cross References

Resources Reference
ChEMBL CHEMBL2262711
PubChem 76326655
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