6-[[(1R,3AS,5AR,5BR,7AR,9E,11AR,11BR,13AR,13BR)-9-(6-HYDROXY-4,4-DIMETHYL-6-OXO-HEXANOYL)OXYIMINO-1-ISOPROPENYL-5A,5B,8,8,11A-PENTAMETHYL-2,3,4,5,6,7,7A,10,11,11B,12,13,13A,13B-TETRADECAHYDRO-1H-CYCLOPENTA[A]CHRYSEN-3A-YL]AMINO]OXY-3,3-DIMETHYL-6-OXO-HEXANOIC 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 IHMMICVEEJBMRL-NKKLUGFKSA-N
Smiles CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC\C(=N/OC(=O)CCC(C)(C)CC(=O)O)\C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)NOC(=O)CCC(C)(C)CC(=O)O
InChI
InChI=1S/C45H72N2O8/c1-28(2)29-14-23-45(47-55-37(53)18-20-40(5,6)27-35(50)51)25-24-43(10)30(38(29)45)12-13-32-42(9)21-16-33(41(7,8)31(42)15-22-44(32,43)11)46-54-36(52)17-19-39(3,4)26-34(48)49/h29-32,38,47H,1,12-27H2,2-11H3,(H,48,49)(H,50,51)/b46-33+/t29-,30+,31-,32+,38+,42-,43+,44+,45-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H72N2O8
Molecular Weight 769.06
AlogP 8.17
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 16.0
Polar Surface Area 151.59
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 55.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
4570.88 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2234819
PubChem 76329642
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