(2S,3S,4S,6R)-6-[(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-3',7',19'-TRIOXASPIRO[OXANE-2,6'-TETRACYCLO[15.6.1.1^{4,8}.0^{20,24}]PENTACOSANE]-10',14',16',22'-TETRAEN-2'-ONEOXY]-4-METHOXY-2-METHYLOXAN-3-YL 4-CHLOROBENZOATE

/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 KJLIKWDEXOUMKO-QQUXRVCJSA-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](O[C@H]4C[C@H](OC)[C@@H](OC(=O)c5ccc(Cl)cc5)[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
InChI
InChI=1S/C48H65ClO12/c1-9-26(2)42-29(5)19-20-47(61-42)24-36-22-35(60-47)18-13-28(4)41(58-39-23-38(54-8)43(31(7)56-39)59-45(51)32-14-16-34(49)17-15-32)27(3)11-10-12-33-25-55-44-40(50)30(6)21-37(46(52)57-36)48(33,44)53/h10-17,21,26-27,29,31,35-44,50,53H,9,18-20,22-25H2,1-8H3/b11-10+,28-13+,33-12+/t26?,27-,29-,31-,35+,36-,37-,38-,39-,40+,41-,42+,43-,44+,47+,48+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C48H65ClO12
Molecular Weight 869.48
AlogP 7.14
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 148.44
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 61.0

Cross References

Resources Reference
ChEMBL CHEMBL2228120
PubChem 76333182
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