(2S,3R,4S,6S)-2-(4-ACETOXY-6-(3-ACETOXY-2,6,8,10,12-PENTAMETHYLOCTADECA-4,6,9-TRIEN-2-YL)-2-OXO-2H-PYRAN-3-YL)-6-(ACETOXYMETHYL)TETRAHYDRO-2H-PYRAN-3,4-DIYL DIACETATE

/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 ONJLSOFMIOWJIQ-QEFHLRQESA-N
Smiles CCCCCCC(C)C\C(=C/C(C)\C=C(/C)\C=C\C(OC(=O)C)C(C)(C)C1=CC(=C([C@@H]2O[C@H](COC(=O)C)C[C@H](OC(=O)C)[C@H]2OC(=O)C)C(=O)O1)OC(=O)C)\C
InChI
InChI=1S/C44H64O13/c1-13-14-15-16-17-26(2)20-28(4)22-29(5)21-27(3)18-19-38(54-33(9)48)44(11,12)39-24-36(52-31(7)46)40(43(50)57-39)42-41(55-34(10)49)37(53-32(8)47)23-35(56-42)25-51-30(6)45/h18-19,21-22,24,26,29,35,37-38,41-42H,13-17,20,23,25H2,1-12H3/b19-18+,27-21+,28-22-/t26?,29?,35-,37-,38?,41+,42-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H64O13
Molecular Weight 800.97
AlogP 7.02
Hydrogen Bond Acceptor 13.0
Number of Rotational Bond 25.0
Polar Surface Area 167.02
Heavy Atoms 57.0

Cross References

Resources Reference
ChEMBL CHEMBL2269335
PubChem 76323205
CONTENTS