3,3-DIMETHYL-5-OXO-5-(((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)PENTANOIC 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 DZBSEHTUQFSSEC-JKYKHAMTSA-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)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12
InChI
InChI=1S/C37H58O5/c1-23(2)24-12-17-37(22-42-30(41)21-32(3,4)20-29(39)40)19-18-35(8)25(31(24)37)10-11-27-34(7)15-14-28(38)33(5,6)26(34)13-16-36(27,35)9/h24-27,31H,1,10-22H2,2-9H3,(H,39,40)/t24-,25+,26-,27+,31+,34-,35+,36+,37+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H58O5
Molecular Weight 582.85
AlogP 7.55
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 42.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
10000 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL16738
PubChem 472006
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