[2AR,4R(4S,5R,6S,7R),4AR,5S,7AS, 8S(E),10R,10AS,10BR]DIMETHYL 10-ACETOXY-4-METHYL-4-(6-METHY1-2,8-DIOXO-5,6-EPOXY-4,7-METHANO-1,3-DIOXECAN-5-YL)-5-METHOXY-8-(2-METHYLBUT-2-ENOYLOXY)-3-OXODECAHYDRONAPHTHO[L,8-BC:4,4A-C'LDIFURAN-5,10A-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 OUODRRXGDDFLGG-RCRNIYDDSA-N
Smiles COC(=O)[C@]12CO[C@@H]3[C@@H]1[C@]4(CO[C@@](OC)([C@H]4[C@@](C)(C3=O)[C@]56O[C@@]5(C)[C@H]7C[C@@H]6OC(=O)OCCC7=O)C(=O)OC)[C@H](C[C@H]2OC(=O)C)OC(=O)\C(=C\C)\C
InChI
InChI=1S/C36H44O17/c1-9-16(2)26(40)51-20-13-21(50-17(3)37)34(28(41)44-6)14-48-23-24(34)33(20)15-49-35(46-8,29(42)45-7)27(33)31(4,25(23)39)36-22-12-18(32(36,5)53-36)19(38)10-11-47-30(43)52-22/h9,18,20-24,27H,10-15H2,1-8H3/b16-9+/t18-,20-,21+,22-,23+,24+,27-,31+,32-,33-,34-,35-,36-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H44O17
Molecular Weight 748.72
AlogP 0.39
Hydrogen Bond Acceptor 17.0
Number of Rotational Bond 11.0
Polar Surface Area 215.08
Heavy Atoms 53.0

Cross References

Resources Reference
ChEMBL CHEMBL2269394
CONTENTS