(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((DIMETHYLAMINO)METHYL CARBONIC)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 TUXNUNAQCKOTEJ-WVRTZRCQSA-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)OCN(C)C
InChI
InChI=1S/C34H57NO5/c1-21(2)22-12-17-34(28(37)40-29(38)39-20-35(8)9)19-18-32(6)23(27(22)34)10-11-25-31(5)15-14-26(36)30(3,4)24(31)13-16-33(25,32)7/h21-27,36H,10-20H2,1-9H3/t22-,23+,24-,25+,26-,27+,31-,32+,33+,34-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H57NO5
Molecular Weight 559.82
AlogP 7.52
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 76.06
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 40.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
6591.74 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2234827
PubChem 76329643
CONTENTS