2-(1-(2-OXO-2-(((1R,3AS,5AR,5BR,7AR,11AR,11BR,13AR,13BR)-5A,5B,8,8,11A-PENTAMETHYL-9-OXO-1-(PROP-1-EN-2-YL)ICOSAHYDRO-1H-CYCLOPENTA[A]CHRYSEN-3A-YL)METHOXY)ETHYL)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 AOMCORCLLJKIAA-IZFFSPBCSA-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)CCC(=O)C(C)(C)[C@@H]6CC[C@@]45C)[C@@H]12
InChI
InChI=1S/C39H60O5/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/h26-29,33H,1,8-24H2,2-7H3,(H,41,42)/t26-,27+,28-,29+,33+,35-,36+,37+,39+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H60O5
Molecular Weight 608.89
AlogP 8.09
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 80.67
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
4295.36 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL434805
PubChem 473116
CONTENTS