(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-BUTAN-2-YL]-12'-{[(2R,4S,5S,6S)-5-{[(2R,4R,5S,6S)-4,5-DIMETHOXY-4,6-DIMETHYLOXAN-2-YL]OXY}-4-METHOXY-6-METHYLOXAN-2-YL]OXY}-21',24'-DIHYDROXY-5,11',13',22'-TETRAMETHYL-5,6-DIHYDRO-3',7',19'-TRIOXASPIRO[PYRAN-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-2'-ONE

/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 LLHOTDPBEUPKHX-HKCXXJPBSA-N
Smiles CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@@H]5C[C@@](C)(OC)[C@@H](OC)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C\6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2)C=C[C@@H]1C
InChI
InChI=1S/C50H76O14/c1-13-27(2)43-30(5)19-20-49(64-43)24-36-22-35(63-49)18-17-29(4)42(28(3)15-14-16-34-26-57-46-41(51)31(6)21-37(47(52)60-36)50(34,46)53)61-39-23-38(54-10)44(32(7)58-39)62-40-25-48(9,56-12)45(55-11)33(8)59-40/h14-17,19-21,27-28,30,32-33,35-46,51,53H,13,18,22-26H2,1-12H3/b15-14+,29-17+,34-16+/t27-,28-,30-,32-,33-,35+,36-,37-,38-,39-,40+,41+,42-,43+,44-,45-,46+,48+,49+,50+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C50H76O14
Molecular Weight 901.13
AlogP 5.31
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 159.06
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 64.0

Cross References

Resources Reference
ChEMBL CHEMBL2269358
CONTENTS