(2S,3R,4S,6S)-2-(6-(3-ACETOXY-8-(ACETOXYMETHYL)-2,6,10,12-TETRAMETHYLOCTADECA-4,6,9-TRIEN-2-YL)-2-METHOXY-4-OXO-4H-PYRAN-3-YL)-6-(ACETOXYMETHYL)TETRAHYDRO-2H-PYRAN-3,4-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 FRBQNWIZLVJDKI-RLOXDLHXSA-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(=O)C(=C(OC)O1)[C@@H]2O[C@H](COC(=O)C)C[C@H](OC(=O)C)[C@H]2OC(=O)C)\C
InChI
InChI=1S/C45H66O14/c1-13-14-15-16-17-27(2)20-29(4)22-35(25-53-30(5)46)21-28(3)18-19-39(56-33(8)49)45(10,11)40-24-37(51)41(44(52-12)59-40)43-42(57-34(9)50)38(55-32(7)48)23-36(58-43)26-54-31(6)47/h18-19,21-22,24,27,35-36,38-39,42-43H,13-17,20,23,25-26H2,1-12H3/b19-18+,28-21+,29-22-/t27?,35?,36-,38-,39?,42+,43-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H66O14
Molecular Weight 831.0
AlogP 6.92
Hydrogen Bond Acceptor 14.0
Number of Rotational Bond 27.0
Polar Surface Area 176.26
Heavy Atoms 59.0

Cross References

Resources Reference
ChEMBL CHEMBL2269333
PubChem 76326792
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