(2S,3R,4S,5R,6R)-2-((1S,4AS,6S,7R,7AS)-6-ACETOXY-4-(METHOXYCARBONYL)-7-METHYL-1,4A,5,6,7,7A-HEXAHYDROCYCLOPENTA[C]PYRAN-1-YLOXY)-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-3,4,5-TRIYL TRIACETATE

/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 ZWQDBTFTJQQTSP-UCMDCWNLSA-N
Smiles COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)[C@@H]3[C@@H](C)[C@H](C[C@H]13)OC(=O)C
InChI
InChI=1S/C25H34O14/c1-10-17(34-11(2)27)7-15-16(23(31)32-6)9-33-24(19(10)15)39-25-22(37-14(5)30)21(36-13(4)29)20(35-12(3)28)18(8-26)38-25/h9-10,15,17-22,24-26H,7-8H2,1-6H3/t10-,15+,17-,18+,19+,20+,21-,22+,24-,25-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H34O14
Molecular Weight 558.53
AlogP -0.38
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 179.42
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 39.0

Cross References

Resources Reference
ChEMBL CHEMBL2238093
PubChem 23641497
CONTENTS