(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 BENZOATE

/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 LTOGZHQVOJGEKJ-QNFBCFCQSA-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)c4ccccc4)[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/C41H54O9/c1-7-24(2)36-27(5)18-19-40(50-36)22-32-21-31(49-40)17-16-26(4)35(48-38(43)29-13-9-8-10-14-29)25(3)12-11-15-30-23-46-37-34(42)28(6)20-33(39(44)47-32)41(30,37)45/h8-16,20,24-25,27,31-37,42,45H,7,17-19,21-23H2,1-6H3/b12-11+,26-16+,30-15+/t24?,25-,27-,31+,32-,33-,34+,35-,36+,37+,40+,41+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C41H54O9
Molecular Weight 690.86
AlogP 6.15
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 50.0

Cross References

Resources Reference
ChEMBL CHEMBL2228130
PubChem 76333185
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