1-(10S,11R,15R,16R)-16-(3,5-DIMETHOXY-4-{[2-(METHOXYCARBONYL)PHENYL]CARBONYLOXY}PHENYL)-14-OXO-4,6,13-TRIOXATETRACYCLO[7.7.0.0^{3,7}.0^{11,15}]HEXADECA-1,3(7),8-TRIEN-10-YL 2-METHYL BENZENE-1,2-DICARBOXYLATE

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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 XEWLGWFPRPDBTQ-NEVPTIFISA-N
Smiles COC(=O)c1ccccc1C(=O)O[C@H]2[C@H]3COC(=O)[C@@H]3[C@H](c4cc(OC)c(OC(=O)c5ccccc5C(=O)OC)c(OC)c4)c6cc7OCOc7cc26
InChI
InChI=1S/C39H32O14/c1-45-29-13-19(14-30(46-2)34(29)53-38(43)23-12-8-6-10-21(23)36(41)48-4)31-24-15-27-28(51-18-50-27)16-25(24)33(26-17-49-39(44)32(26)31)52-37(42)22-11-7-5-9-20(22)35(40)47-3/h5-16,26,31-33H,17-18H2,1-4H3/t26-,31+,32-,33+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H32O14
Molecular Weight 724.66
AlogP 5.31
Hydrogen Bond Acceptor 14.0
Number of Rotational Bond 13.0
Polar Surface Area 168.42
Heavy Atoms 53.0

Cross References

Resources Reference
ChEMBL CHEMBL2251935
PubChem 76322800
CONTENTS