(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-((3-NITROBENZOYLOXY)METHYL)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 JJIISGOEUHFNHG-MSRRCFDKSA-N
Smiles COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)c3cccc(c3)[N+](=O)[O-])[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)[C@@H]4[C@@H](C)[C@H](C[C@H]14)OC(=O)C
InChI
InChI=1S/C32H37NO17/c1-14-23(45-15(2)34)11-21-22(30(39)42-6)12-44-31(25(14)21)50-32-28(48-18(5)37)27(47-17(4)36)26(46-16(3)35)24(49-32)13-43-29(38)19-8-7-9-20(10-19)33(40)41/h7-10,12,14,21,23-28,31-32H,11,13H2,1-6H3/t14-,21+,23-,24+,25+,26+,27-,28+,31-,32-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H37NO17
Molecular Weight 707.63
AlogP 1.56
Hydrogen Bond Acceptor 17.0
Number of Rotational Bond 17.0
Polar Surface Area 231.3
Heavy Atoms 50.0

Cross References

Resources Reference
ChEMBL CHEMBL2238090
PubChem 23641601
CONTENTS