5-(((1S,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-9-(4-CARBOXY-3,3-DIMETHYLBUTANOYLOXY)-1-ISOPROPYL-5A,5B,8,8,11A-PENTAMETHYLICOSAHYDRO-1H-CYCLOPENTA[A]CHRYSEN-3A-YL)METHOXY)-3,3-DIMETHYL-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 IAHVBJRLRIAWBQ-XQGDTMAASA-N
Smiles CC(C)[C@@H]1CC[C@]2(COC(=O)CC(C)(C)CC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12
InChI
InChI=1S/C44H72O8/c1-27(2)28-14-19-44(26-51-35(49)24-38(3,4)22-33(45)46)21-20-42(10)29(37(28)44)12-13-31-41(9)17-16-32(40(7,8)30(41)15-18-43(31,42)11)52-36(50)25-39(5,6)23-34(47)48/h27-32,37H,12-26H2,1-11H3,(H,45,46)(H,47,48)/t28-,29+,30-,31+,32-,37+,41-,42+,43+,44+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H72O8
Molecular Weight 729.04
AlogP 8.79
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 52.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
4.7 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL19340
PubChem 397620
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