2-(1-(2-(((1R,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BS)-9-(2-(1-(CARBOXYMETHYL)CYCLOPENTYL)ACETOXY)-1-(3-(2-(1-(CARBOXYMETHYL)CYCLOPENTYL)ACETOXY)PROP-1-EN-2-YL)-5A,5B,8,8,11A-PENTAMETHYLICOSAHYDRO-1H-CYCLOPENTA[A]CHRYSEN-3A-YL)METHOXY)-2-OXOETHYL)CYCLOPENTYL)ACETIC ACID

/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 ANHLKURSPHFUIL-DTOLXGSYSA-N
Smiles CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2CC[C@@H]4[C@H]5[C@@H](CC[C@]5(COC(=O)CC6(CC(=O)O)CCCC6)CC[C@@]34C)C(=C)COC(=O)CC7(CC(=O)O)CCCC7)OC(=O)CC8(CC(=O)O)CCCC8
InChI
InChI=1S/C57H86O12/c1-37(35-67-46(64)32-54(29-43(58)59)18-7-8-19-54)38-15-26-57(36-68-47(65)33-55(30-44(60)61)20-9-10-21-55)28-27-52(5)39(49(38)57)13-14-41-51(4)24-17-42(50(2,3)40(51)16-25-53(41,52)6)69-48(66)34-56(31-45(62)63)22-11-12-23-56/h38-42,49H,1,7-36H2,2-6H3,(H,58,59)(H,60,61)(H,62,63)/t38-,39+,40-,41+,42-,49+,51-,52+,53+,57+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C57H86O12
Molecular Weight 963.29
AlogP 10.26
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 21.0
Polar Surface Area 190.79
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 69.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
5.4 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL217163
PubChem 397626
CONTENTS