(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-(ACETYLOXY)-15-{[(2R,3R)-3-{[(TERT-BUTOXY)CARBONYL]AMINO}-3-(FURAN-2-YL)-2-HYDROXYPROPANOYL]OXY}-4-[(DIMETHYLCARBAMOYL)OXY]-1,9-DIHYDROXY-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 HPICQLMXRIMKAC-CCADGANOSA-N
Smiles CN(C)C(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6occc6)C(=C([C@@H](OC(=O)C)C3=O)C5(C)C)C
InChI
InChI=1S/C44H56N2O16/c1-22-26(59-37(52)31(49)30(25-17-14-18-56-25)45-38(53)61-40(3,4)5)20-44(55)35(60-36(51)24-15-12-11-13-16-24)33-42(8,34(50)32(58-23(2)47)29(22)41(44,6)7)27(48)19-28-43(33,21-57-28)62-39(54)46(9)10/h11-18,26-28,30-33,35,48-49,55H,19-21H2,1-10H3,(H,45,53)/t26-,27-,28+,30-,31+,32+,33-,35-,42+,43-,44+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H56N2O16
Molecular Weight 868.92
AlogP 2.46
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 15.0
Polar Surface Area 246.89
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 62.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
799834255.01 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2263165
PubChem 76326684
CONTENTS