3-((2S,3R,4S,6S)-3,4-DIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)-6-(3-HYDROXY-8-(HYDROXYMETHYL)-2,6,10,12-TETRAMETHYLOCTADECA-4,6,9-TRIEN-2-YL)-4-METHOXY-2H-PYRAN-2-ONE

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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 YZTWXHSWFLKSLQ-MPFYGWOGSA-N
Smiles CCCCCCC(C)C\C(=C/C(CO)\C=C(/C)\C=C\C(O)C(C)(C)C1=CC(=C([C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)C(=O)O1)OC)\C
InChI
InChI=1S/C35H56O9/c1-8-9-10-11-12-22(2)15-24(4)17-25(20-36)16-23(3)13-14-29(39)35(5,6)30-19-28(42-7)31(34(41)44-30)33-32(40)27(38)18-26(21-37)43-33/h13-14,16-17,19,22,25-27,29,32-33,36-40H,8-12,15,18,20-21H2,1-7H3/b14-13+,23-16+,24-17-/t22?,25?,26-,27-,29?,32+,33-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H56O9
Molecular Weight 620.81
AlogP 4.56
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 17.0
Polar Surface Area 145.91
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 44.0

Cross References

Resources Reference
ChEMBL CHEMBL2269332
PubChem 76308672
CONTENTS