N-[2-(3,4-DIHYDROXY-PHENYL)-ETHYL]-3-((1Z,5Z,9Z,15Z)-18-{2-[2-(3,4-DIHYDROXY-PHENYL)-ETHYLCARBAMOYL]-ETHYL}-3,8,13,17-TETRAMETHYL-7,12-DIVINYL-22,23-DIHYDRO-PORPHIN-2-YL)-PROPIONAMIDE

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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 LWHPBFAMHCCREB-OGGJSKIZSA-N
Smiles CC1=C(CCC(=O)NCCc2ccc(O)c(O)c2)c3cc4nc(cc5[nH]c(cc6[nH]c(cc1n3)c(C)c6C=C)C(=C5C=C)C)c(C)c4CCC(=O)NCCc7ccc(O)c(O)c7
InChI
InChI=1S/C50H52N6O6/c1-7-33-27(3)37-23-38-29(5)35(11-15-49(61)51-19-17-31-9-13-45(57)47(59)21-31)43(55-38)26-44-36(12-16-50(62)52-20-18-32-10-14-46(58)48(60)22-32)30(6)40(56-44)25-42-34(8-2)28(4)39(54-42)24-41(33)53-37/h7-10,13-14,21-26,53-54,57-60H,1-2,11-12,15-20H2,3-6H3,(H,51,61)(H,52,62)/b37-23-,38-23-,39-24-,40-25-,41-24-,42-25-,43-26-,44-26-

Physicochemical Descriptors

Property Name Value
Molecular Formula C50H52N6O6
Molecular Weight 832.98
AlogP 10.29
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 14.0
Polar Surface Area 196.47
Heavy Atoms 62.0

Cross References

Resources Reference
ChEMBL CHEMBL2260340
CONTENTS