5-((1S,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-3A-(BENZYLOXYCARBONYL)-1-ISOPROPYL-5A,5B,8,8,11A-PENTAMETHYLICOSAHYDRO-1H-CYCLOPENTA[A]CHRYSEN-9-YLOXY)-5-OXOPENTANOIC 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 VWPPWDABSVIZRZ-RIAVWORXSA-N
Smiles CC(C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)OCc6ccccc6
InChI
InChI=1S/C42H62O6/c1-27(2)29-18-23-42(37(46)47-26-28-12-9-8-10-13-28)25-24-40(6)30(36(29)42)16-17-32-39(5)21-20-33(48-35(45)15-11-14-34(43)44)38(3,4)31(39)19-22-41(32,40)7/h8-10,12-13,27,29-33,36H,11,14-26H2,1-7H3,(H,43,44)/t29-,30+,31-,32+,33-,36+,39-,40+,41+,42-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H62O6
Molecular Weight 662.94
AlogP 9.23
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 89.9
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 48.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
500.03 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2234826
PubChem 467409
CONTENTS