(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12-BIS(ACETYLOXY)-9,11-DIETHOXY-1-HYDROXY-15-{[(2R,3S)-2-HYDROXY-3-PHENYL-3-(PHENYLFORMAMIDO)PROPANOYL]OXY}-10,14,17,17-TETRAMETHYL-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 ABUJYSOIKQBWNP-GBFWYFJSSA-N
Smiles CCO[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)C)[C@H](OCC)[C@]13C)C5(C)C)C
InChI
InChI=1S/C51H61NO14/c1-9-60-36-26-37-50(28-62-37,66-31(5)54)42-44(65-46(57)34-24-18-13-19-25-34)51(59)27-35(29(3)38(48(51,6)7)41(63-30(4)53)43(61-10-2)49(36,42)8)64-47(58)40(55)39(32-20-14-11-15-21-32)52-45(56)33-22-16-12-17-23-33/h11-25,35-37,39-44,55,59H,9-10,26-28H2,1-8H3,(H,52,56)/t35-,36-,37+,39-,40+,41+,42-,43-,44-,49+,50-,51+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C51H61NO14
Molecular Weight 912.03
AlogP 4.29
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 18.0
Polar Surface Area 202.44
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 66.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
760326276.94 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2263184
PubChem 76315822
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