5-(((1S,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-9-(3-(CARBOXYMETHYL)-3-METHYLPENTANOYLOXY)-1-ISOPROPYL-5A,5B,8,8,11A-PENTAMETHYLICOSAHYDRO-1H-CYCLOPENTA[A]CHRYSEN-3A-YL)METHOXY)-3-ETHYL-3-METHYL-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 AYPOMMQBIVYJRS-CKEIDAIISA-N
Smiles CCC(C)(CC(=O)O)CC(=O)OC[C@]12CC[C@@H](C(C)C)[C@@H]1[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(CC)CC(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2
InChI
InChI=1S/C46H76O8/c1-12-41(7,24-35(47)48)26-37(51)53-28-46-21-16-30(29(3)4)39(46)31-14-15-33-43(9)19-18-34(54-38(52)27-42(8,13-2)25-36(49)50)40(5,6)32(43)17-20-45(33,11)44(31,10)22-23-46/h29-34,39H,12-28H2,1-11H3,(H,47,48)(H,49,50)/t30-,31+,32-,33+,34-,39+,41?,42?,43-,44+,45+,46+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C46H76O8
Molecular Weight 757.09
AlogP 9.7
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 16.0
Polar Surface Area 127.2
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 54.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
74.99 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL23553
PubChem 397622
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