MACROLACTIN A

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Synonyms
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 XXDIJWSZFWZBRM-CKRZXURPSA-N
Smiles C[C@@H]1CCC\C=C\C=C\[C@H](O)C[C@@H](O)C\C=C/C=C/[C@@H](O)C\C=C\C=C/C(=O)O1
InChI
InChI=1S/C24H34O5/c1-20-13-7-3-2-4-8-16-22(26)19-23(27)17-11-5-9-14-21(25)15-10-6-12-18-24(28)29-20/h2,4-6,8-12,14,16,18,20-23,25-27H,3,7,13,15,17,19H2,1H3/b4-2+,10-6+,11-5-,14-9+,16-8+,18-12-/t20-,21-,22+,23+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H34O5
Molecular Weight 402.52
AlogP 3.51
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Polar Surface Area 86.99
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 29.0

Cross References

Resources Reference
ChEMBL CHEMBL491349
PubChem 10949443
SureChEMBL SCHEMBL359081
CONTENTS