(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]-21',24'-DIHYDROXY-12'-{[(2R,4S,5S,6S)-4-METHOXY-6-METHYL-5-{[(2R,3S,4R,5R,6S)-3,4,5-TRIMETHOXY-6-METHYLOXAN-2-YL]OXY}OXAN-2-YL]OXY}-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 PGMGSDHMIDNJTA-FJZJPBDOSA-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]5O[C@@H](C)[C@@H](OC)[C@@H](OC)[C@@H]5OC)[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/C50H76O15/c1-13-26(2)41-29(5)19-20-49(65-41)24-35-22-34(64-49)18-17-28(4)40(27(3)15-14-16-33-25-58-46-39(51)30(6)21-36(47(52)61-35)50(33,46)53)62-38-23-37(54-9)42(31(7)59-38)63-48-45(57-12)44(56-11)43(55-10)32(8)60-48/h14-17,19-21,26-27,29,31-32,34-46,48,51,53H,13,18,22-25H2,1-12H3/b15-14+,28-17+,33-16+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39+,40-,41+,42-,43+,44+,45-,46+,48+,49+,50+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C50H76O15
Molecular Weight 917.13
AlogP 4.74
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 168.29
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 65.0

Cross References

Resources Reference
ChEMBL CHEMBL2269355
PubChem 76334055
CONTENTS