(1R,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-9-(3-CARBOXY-2,2-DIMETHYLPROPANOYLOXY)-5A,5B,8,8,11A-PENTAMETHYL-1-(PROP-1-EN-2-YL)ICOSAHYDRO-1H-CYCLOPENTA[A]CHRYSENE-3A-CARBOXYLIC 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 WKVXFEVSMIHJMV-WRFMNRASSA-N
Smiles CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)O
InChI
InChI=1S/C36H56O6/c1-21(2)22-12-17-36(29(39)40)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(42-30(41)31(3,4)20-27(37)38)32(5,6)24(33)13-16-35(25,34)9/h22-26,28H,1,10-20H2,2-9H3,(H,37,38)(H,39,40)/t22-,23+,24-,25+,26-,28+,33-,34+,35+,36-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H56O6
Molecular Weight 584.83
AlogP 7.65
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 100.9
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 42.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
2697.74 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL7365
PubChem 461257
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