3,6-O,O-DITERT-BUTYLACETYLSWIETENOLIDE

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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 PVFOMBKHCXGUGN-CJJCXCCGSA-N
Smiles COC(=O)[C@H](O)[C@H]1C(C)(C)[C@@H]([C@@H]2CC3=C4CC(=O)O[C@@H](c5cocc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O)C(=O)OCC(C)(C)C
InChI
InChI=1S/C33H44O9/c1-30(2,3)16-41-28(37)23-19-13-18-20(33(7,26(19)36)25(31(23,4)5)24(35)29(38)39-8)9-11-32(6)21(18)14-22(34)42-27(32)17-10-12-40-15-17/h10,12,15,19-20,23-25,27,35H,9,11,13-14,16H2,1-8H3/t19-,20-,23-,24+,25-,27-,32+,33+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H44O9
Molecular Weight 584.7
AlogP 4.1
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 129.34
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 42.0

Cross References

Resources Reference
ChEMBL CHEMBL2271737
PubChem 76323384
CONTENTS