(1S,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-1-ISOPROPYL-5A,5B,8,8,11A-PENTAMETHYL-9-(4,7,7-TRIMETHYL-3-OXO-2-OXABICYCLO[2.2.1]HEPTANE-1-CARBONYLOXY)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 DIAWWXXSLHRYBN-WQTZNGSMSA-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)C67CCC(C)(C(=O)O6)C7(C)C)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)O
InChI
InChI=1S/C40H62O6/c1-23(2)24-13-18-39(30(41)42)21-19-36(8)25(29(24)39)11-12-27-35(7)16-15-28(33(3,4)26(35)14-17-37(27,36)9)45-32(44)40-22-20-38(10,31(43)46-40)34(40,5)6/h23-29H,11-22H2,1-10H3,(H,41,42)/t24-,25+,26-,27+,28-,29+,35-,36+,37+,38?,39-,40?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H62O6
Molecular Weight 638.92
AlogP 8.7
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 89.9
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 46.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
500.03 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2234823
PubChem 467404
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