(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-BIS(ACETYLOXY)-1,9-DIHYDROXY-15-{[(2R,3S)-2-HYDROXY-4,4-DIMETHYL-3-(PHENYLFORMAMIDO)PENTANOYL]OXY}-10,14,17,17-TETRAMETHYL-11-OXO-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-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 CZJKJINAINLBQJ-NMHHZBEOSA-N
Smiles CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)C(C)(C)C)C(=C1C5(C)C)C
InChI
InChI=1S/C45H55NO14/c1-23-28(58-40(54)32(50)35(41(4,5)6)46-38(52)26-16-12-10-13-17-26)21-45(55)37(59-39(53)27-18-14-11-15-19-27)34-43(9,29(49)20-30-44(34,22-56-30)60-25(3)48)36(51)33(57-24(2)47)31(23)42(45,7)8/h10-19,28-30,32-35,37,49-50,55H,20-22H2,1-9H3,(H,46,52)/t28-,29-,30+,32+,33+,34-,35+,37-,43+,44-,45+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H55NO14
Molecular Weight 833.92
AlogP 2.94
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 14.0
Polar Surface Area 221.28
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 60.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
1798870915.13 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2263166
PubChem 59917524
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