(1-{(1S,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-3A-[2-(1-CARBOXYMETHYL-CYCLOPENTYL)-ACETOXYMETHYL]-1-ISOPROPYL-5A,5B,8,8,11A-PENTAMETHYL-ICOSAHYDRO-CYCLOPENTA[A]CHRYSEN-9-YLOXYCARBONYLMETHYL}-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 UJWZZNBMOISQRI-GPJAZRQCSA-N
Smiles CC(C)[C@@H]1CC[C@]2(COC(=O)CC3(CC(=O)O)CCCC3)CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@H](OC(=O)CC7(CC(=O)O)CCCC7)C(C)(C)[C@@H]6CC[C@@]45C)[C@@H]12
InChI
InChI=1S/C48H76O8/c1-31(2)32-14-23-48(30-55-39(53)28-46(26-37(49)50)17-8-9-18-46)25-24-44(6)33(41(32)48)12-13-35-43(5)21-16-36(42(3,4)34(43)15-22-45(35,44)7)56-40(54)29-47(27-38(51)52)19-10-11-20-47/h31-36,41H,8-30H2,1-7H3,(H,49,50)(H,51,52)/t32-,33+,34-,35+,36-,41+,43-,44+,45+,48+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C48H76O8
Molecular Weight 781.11
AlogP 9.87
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 14.0
Polar Surface Area 127.2
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 56.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
579.43 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL291238
PubChem 397624
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