SAMADERINS B

/static/temp/default.svg Search structure
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 CVLVYBSPYHCGGU-VQXUUFQGSA-N
Smiles CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1CC(=O)[C@@]34CO[C@]5(C)[C@@H](OC(=O)[C@H]35)[C@H](O)[C@H]24
InChI
InChI=1S/C19H22O7/c1-7-4-9(20)14(23)17(2)8(7)5-10(21)19-6-25-18(3)13(19)16(24)26-15(18)11(22)12(17)19/h4,8,11-15,22-23H,5-6H2,1-3H3/t8-,11+,12+,13-,14+,15-,17-,18-,19+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H22O7
Molecular Weight 362.37
AlogP -0.73
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Polar Surface Area 110.13
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 26.0

Cross References

Resources Reference
ChEMBL CHEMBL2270647
PubChem 11035822
CONTENTS