PENTANEDIOIC ACID MONO-[(1S,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-3A-(4-CARBOXY-BUTYRYLOXYMETHYL)-1-ISOPROPYL-5A,5B,8,8,11A-PENTAMETHYL-ICOSAHYDRO-CYCLOPENTA[A]CHRYSEN-9-YL] ESTER

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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 CAPXIRLVYYCYBL-FDFTVIMQSA-N
Smiles CC(C)[C@@H]1CC[C@]2(COC(=O)CCCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12
InChI
InChI=1S/C40H64O8/c1-25(2)26-16-21-40(24-47-33(45)12-8-10-31(41)42)23-22-38(6)27(35(26)40)14-15-29-37(5)19-18-30(48-34(46)13-9-11-32(43)44)36(3,4)28(37)17-20-39(29,38)7/h25-30,35H,8-24H2,1-7H3,(H,41,42)(H,43,44)/t26-,27+,28-,29+,30-,35+,37-,38+,39+,40+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H64O8
Molecular Weight 672.93
AlogP 7.87
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 14.0
Polar Surface Area 127.2
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 48.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
1599.56 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL139830
PubChem 473103
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