(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 N-(3-METHYLPHENYL)CARBAMATE

/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 PVXXZEUPFXXYOL-PJNUFORHSA-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)Nc4cccc(C)c4)[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/C42H57NO9/c1-8-25(3)37-28(6)17-18-41(52-37)22-33-21-32(51-41)16-15-27(5)36(50-40(46)43-31-14-9-11-24(2)19-31)26(4)12-10-13-30-23-48-38-35(44)29(7)20-34(39(45)49-33)42(30,38)47/h9-15,19-20,25-26,28,32-38,44,47H,8,16-18,21-23H2,1-7H3,(H,43,46)/b12-10+,27-15+,30-13+/t25?,26-,28-,32+,33-,34-,35+,36-,37+,38+,41+,42+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H57NO9
Molecular Weight 719.9
AlogP 6.55
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 132.78
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 52.0

Cross References

Resources Reference
ChEMBL CHEMBL2228102
PubChem 76333176
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