(1S,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-9-HYDROXY-1-ISOPROPYL-5A,5B,8,8,11A-PENTAMETHYLICOSAHYDRO-1H-CYCLOPENTA[A]CHRYSENE-3A-CARBOXYLIC MORPHOLINE-4-CARBOXYLIC ANHYDRIDE

/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 XBFIHEYPLRDAFZ-KUWYHPFGSA-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](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)OC(=O)N6CCOCC6
InChI
InChI=1S/C35H57NO5/c1-22(2)23-10-15-35(29(38)41-30(39)36-18-20-40-21-19-36)17-16-33(6)24(28(23)35)8-9-26-32(5)13-12-27(37)31(3,4)25(32)11-14-34(26,33)7/h22-28,37H,8-21H2,1-7H3/t23-,24+,25-,26+,27-,28+,32-,33+,34+,35-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H57NO5
Molecular Weight 571.83
AlogP 6.64
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 76.07
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 41.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
26001.6 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2234821
CONTENTS