(1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(BUTAN-2-YL)-21',24'-DIHYDROXY-5,11',13',22'-TETRAMETHYL-2'-OXO-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-12'-YL 4-METHYLBENZOATE

/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 VPGMIHXZKSWQJW-DBVQDDJISA-N
Smiles CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](OC(=O)c4ccc(C)cc4)[C@@H](C)\C=C\C=C\5/CO[C@@H]6[C@H](O)C(=C[C@@H](C(=O)O3)[C@]56O)C)O2
InChI
InChI=1S/C42H56O9/c1-8-25(3)37-28(6)18-19-41(51-37)22-33-21-32(50-41)17-14-27(5)36(49-39(44)30-15-12-24(2)13-16-30)26(4)10-9-11-31-23-47-38-35(43)29(7)20-34(40(45)48-33)42(31,38)46/h9-16,20,25-26,28,32-38,43,46H,8,17-19,21-23H2,1-7H3/b10-9+,27-14+,31-11+/t25?,26-,28-,32+,33-,34-,35+,36-,37+,38+,41+,42+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H56O9
Molecular Weight 704.89
AlogP 6.64
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 120.75
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 51.0

Cross References

Resources Reference
ChEMBL CHEMBL2228127
PubChem 76311454
CONTENTS