(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 (2Z)-BUT-2-ENOATE

/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 OFSKBUQTJVEGEV-ZPWAEFOJSA-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)\C=C/C)[C@@H](C)\C=C\C=C\4/CO[C@@H]5[C@H](O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2
InChI
InChI=1S/C38H54O9/c1-8-11-31(39)45-33-23(4)12-10-13-27-21-43-35-32(40)26(7)18-30(38(27,35)42)36(41)44-29-19-28(15-14-24(33)5)46-37(20-29)17-16-25(6)34(47-37)22(3)9-2/h8,10-14,18,22-23,25,28-30,32-35,40,42H,9,15-17,19-21H2,1-7H3/b11-8-,12-10+,24-14+,27-13+/t22?,23-,25-,28+,29-,30-,32+,33-,34+,35+,37+,38+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H54O9
Molecular Weight 654.83
AlogP 5.59
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 0.0
Heavy Atoms 47.0

Cross References

Resources Reference
ChEMBL CHEMBL2228117
PubChem 76311452
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