STREVERTENE 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 ALFUZUYJAXAEKE-XZPMJXFYSA-N
Smiles C[C@H]1OC(=O)[C@H](C)[C@@H](O)C[C@@H](O)C[C@@H](O)CCC[C@@H](O)C[C@@H](O)[C@H]([C@H](O)\C=C\C=C\C=C\C=C\C=C\[C@@H]1C)C(=O)O
InChI
InChI=1S/C31H48O10/c1-20-13-10-8-6-4-5-7-9-11-16-26(35)29(30(38)39)28(37)18-24(33)15-12-14-23(32)17-25(34)19-27(36)21(2)31(40)41-22(20)3/h4-11,13,16,20-29,32-37H,12,14-15,17-19H2,1-3H3,(H,38,39)/b5-4+,8-6+,9-7+,13-10+,16-11+/t20-,21+,22+,23-,24+,25-,26+,27-,28+,29-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H48O10
Molecular Weight 580.71
AlogP 1.64
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 1.0
Polar Surface Area 184.98
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 41.0

Cross References

Resources Reference
ChEMBL CHEMBL2230261
PubChem 10721965
CONTENTS