(2AS,3R,5S,5AS,8S,8AR,8BS,9R,10S,12S,13R,14AS,14BR,14CR)DIMETHYL 3-ACETOXY-12-(2,5-DIHYDRO-2-OXO-3-FURANYL)-5-(2-METHYLBUT-2-ENOYLOXY)-8,9,10-TRIHYDROXYHEXADECAHYDRO-9,13-METHANODIFURO[2'',3'',4'':4,4A,5:3',4':L,8A]NAPHTH[2,3-B]-OXOCINE-2A,8-DICARBOXYLATE

/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 YSVDWAINVZDIKX-OPSJGJFMSA-N
Smiles COC(=O)[C@@]1(O)OC[C@@]23[C@H](C[C@@H](OC(=O)C)[C@]4(CO[C@@H]([C@H]5O[C@]6(C)[C@@H](C[C@H](O)[C@]6(O)[C@@]5(C)[C@H]12)C7=CCOC7=O)[C@H]34)C(=O)OC)OC(=O)\C(=C\C)\C
InChI
InChI=1S/C35H44O16/c1-8-15(2)25(38)50-20-12-21(49-16(3)36)33(28(40)44-6)13-47-22-23(33)32(20)14-48-34(42,29(41)45-7)27(32)30(4)24(22)51-31(5)18(11-19(37)35(30,31)43)17-9-10-46-26(17)39/h8-9,18-24,27,37,42-43H,10-14H2,1-7H3/b15-8+/t18-,19-,20-,21+,22+,23+,24+,27-,30+,31+,32-,33-,34-,35-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H44O16
Molecular Weight 720.71
AlogP -0.8
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 219.87
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 51.0

Cross References

Resources Reference
ChEMBL CHEMBL2269388
CONTENTS