(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-(PROPIONYLOXYMETHYL)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 OOVYFGPLIZJODA-GWHDWUAQSA-N
Smiles CCC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]3C[C@H](OC(=O)C)[C@H](C)[C@@H]23)C(=O)OC)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C
InChI
InChI=1S/C28H38O15/c1-8-21(33)36-11-20-23(39-14(4)30)24(40-15(5)31)25(41-16(6)32)28(42-20)43-27-22-12(2)19(38-13(3)29)9-17(22)18(10-37-27)26(34)35-7/h10,12,17,19-20,22-25,27-28H,8-9,11H2,1-7H3/t12-,17+,19-,20+,22+,23+,24-,25+,27-,28-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H38O15
Molecular Weight 614.59
AlogP 0.67
Hydrogen Bond Acceptor 15.0
Number of Rotational Bond 16.0
Polar Surface Area 185.48
Heavy Atoms 43.0

Cross References

Resources Reference
ChEMBL CHEMBL2238094
PubChem 23641543
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