HERBOXIDIENE METHYL ESTER

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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 HMHMUCAMCRPACN-DGJNZOEVSA-N
Smiles CO[C@@H]([C@@H](C)O)[C@@H](C)[C@H]1O[C@]1(C)C[C@H](C)\C=C\C=C(/C)\[C@H]2O[C@@H](CC(=O)OC)CC[C@@H]2C
InChI
InChI=1S/C26H44O6/c1-16(15-26(6)25(32-26)19(4)24(30-8)20(5)27)10-9-11-17(2)23-18(3)12-13-21(31-23)14-22(28)29-7/h9-11,16,18-21,23-25,27H,12-15H2,1-8H3/b10-9+,17-11+/t16-,18+,19-,20-,21-,23-,24-,25-,26-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H44O6
Molecular Weight 452.62
AlogP 3.91
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 77.52
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 32.0

Cross References

Resources Reference
ChEMBL CHEMBL2288585
PubChem 10950472
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