THAPOXEPINE A

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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 FMHVIGUSSUUWEI-NZCFYVQDSA-N
Smiles COc1ccc(cc1)[C@@]2(Oc3cc4OCOc4c(OC)c3C(=O)[C@@H]([C@H]2c5ccccc5)C(=O)N6CCCC6NC(=O)C(C)C)C(=O)O
InChI
InChI=1S/C35H36N2O10/c1-19(2)32(39)36-25-11-8-16-37(25)33(40)27-28(20-9-6-5-7-10-20)35(34(41)42,21-12-14-22(43-3)15-13-21)47-23-17-24-30(46-18-45-24)31(44-4)26(23)29(27)38/h5-7,9-10,12-15,17,19,25,27-28H,8,11,16,18H2,1-4H3,(H,36,39)(H,41,42)/t25?,27-,28-,35+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H36N2O10
Molecular Weight 644.67
AlogP 4.17
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 149.92
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 47.0

Cross References

Resources Reference
ChEMBL CHEMBL2269308
PubChem 76315894
CONTENTS