8-(4-ACETOXY-3-((2S,3R,4S,6S)-3,4-DIACETOXY-6-(ACETOXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)-2-OXO-2H-PYRAN-6-YL)-2-((Z)-2,4-DIMETHYLDEC-1-ENYL)-4,8-DIMETHYLNONA-3,5-DIENE-1,7-DIYL DIACETATE

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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 IWYYXDXTDYCKNB-ZJZGKAKLSA-N
Smiles CCCCCCC(C)C\C(=C/C(COC(=O)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/C46H66O15/c1-13-14-15-16-17-27(2)20-29(4)22-36(25-54-30(5)47)21-28(3)18-19-40(58-34(9)51)46(11,12)41-24-38(56-32(7)49)42(45(53)61-41)44-43(59-35(10)52)39(57-33(8)50)23-37(60-44)26-55-31(6)48/h18-19,21-22,24,27,36-37,39-40,43-44H,13-17,20,23,25-26H2,1-12H3/b19-18+,28-21+,29-22-/t27?,36?,37-,39-,40?,43+,44-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C46H66O15
Molecular Weight 859.01
AlogP 6.24
Hydrogen Bond Acceptor 15.0
Number of Rotational Bond 28.0
Polar Surface Area 193.33
Heavy Atoms 61.0

Cross References

Resources Reference
ChEMBL CHEMBL2269336
PubChem 76334052
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