(1S,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-9-(2-CARBOXYMETHOXY-ACETOXY)-1-ISOPROPYL-5A,5B,8,8,11A-PENTAMETHYL-ICOSAHYDRO-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 IUBJBMKYIYQPPZ-PBWYTAEDSA-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)COCC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)O
InChI
InChI=1S/C34H54O7/c1-20(2)21-10-15-34(29(38)39)17-16-32(6)22(28(21)34)8-9-24-31(5)13-12-25(41-27(37)19-40-18-26(35)36)30(3,4)23(31)11-14-33(24,32)7/h20-25,28H,8-19H2,1-7H3,(H,35,36)(H,38,39)/t21-,22+,23-,24+,25-,28+,31-,32+,33+,34-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H54O7
Molecular Weight 574.79
AlogP 6.34
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 110.13
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 41.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
5.6 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL269279
PubChem 461263
CONTENTS