12-(2-{10,13-DIAZAPENTACYCLO[11.7.0.0^{2,10}.0^{4,9}.0^{14,19}]ICOSA-1(20),2,4(9),5,7,14,16,18-OCTAEN-3-YL}ACETAMIDO)DODECANOIC ACID

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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 PHEWBNPRAIFZAP-UHFFFAOYSA-N
Smiles OC(=O)CCCCCCCCCCCNC(=O)Cc1c2c3cc4ccccc4n3CCn2c5ccccc15
InChI
InChI=1S/C32H39N3O3/c36-30(33-19-13-7-5-3-1-2-4-6-8-18-31(37)38)23-26-25-15-10-12-17-28(25)35-21-20-34-27-16-11-9-14-24(27)22-29(34)32(26)35/h9-12,14-17,22H,1-8,13,18-21,23H2,(H,33,36)(H,37,38)

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H39N3O3
Molecular Weight 513.67
AlogP 7.69
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 14.0
Polar Surface Area 76.26
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 38.0

Cross References

Resources Reference
ChEMBL CHEMBL157051
PubChem 44370118
CONTENTS