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

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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 XSAMABQUHSJOFO-UPRPEAFSSA-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](O)C(C)(C)[C@@H]6CC[C@@]45C)[C@@H]12
InChI
InChI=1S/C39H62O5/c1-25(2)26-12-19-39(24-44-32(43)23-38(22-31(41)42)15-8-9-16-38)21-20-36(6)27(33(26)39)10-11-29-35(5)17-14-30(40)34(3,4)28(35)13-18-37(29,36)7/h26-30,33,40H,1,8-24H2,2-7H3,(H,41,42)/t26-,27+,28-,29+,30-,33+,35-,36+,37+,39+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H62O5
Molecular Weight 610.91
AlogP 7.99
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 83.83
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 44.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
2098.94 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL139822
PubChem 473107
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