(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-(PALMITOYLOXYMETHYL)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 CZTZNOXFYWFCNN-SAJIIJLBSA-N
Smiles CCCCCCCCCCCCCCCC(=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/C41H64O15/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34(46)49-24-33-36(52-27(4)43)37(53-28(5)44)38(54-29(6)45)41(55-33)56-40-35-25(2)32(51-26(3)42)22-30(35)31(23-50-40)39(47)48-7/h23,25,30,32-33,35-38,40-41H,8-22,24H2,1-7H3/t25-,30+,32-,33+,35+,36+,37-,38+,40-,41-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C41H64O15
Molecular Weight 796.94
AlogP 6.6
Hydrogen Bond Acceptor 15.0
Number of Rotational Bond 29.0
Polar Surface Area 185.48
Heavy Atoms 56.0

Cross References

Resources Reference
ChEMBL CHEMBL2238097
PubChem 76319081
CONTENTS