SUCCINIC ACID MONO-[(1R,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-3A-(3-CARBOXY-PROPIONYLOXYMETHYL)-1-ISOPROPENYL-5A,5B,8,8,11A-PENTAMETHYL-ICOSAHYDRO-CYCLOPENTA[A]CHRYSEN-9-YL] ESTER

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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 KVBSNHACBJJCBD-ONLIAXPOSA-N
Smiles CC(=C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12
InChI
InChI=1S/C38H58O8/c1-23(2)24-14-19-38(22-45-31(43)12-10-29(39)40)21-20-36(6)25(33(24)38)8-9-27-35(5)17-16-28(46-32(44)13-11-30(41)42)34(3,4)26(35)15-18-37(27,36)7/h24-28,33H,1,8-22H2,2-7H3,(H,39,40)(H,41,42)/t24-,25+,26-,27+,28-,33+,35-,36+,37+,38+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H58O8
Molecular Weight 642.86
AlogP 6.76
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 127.2
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
3801.89 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL140308
PubChem 473100
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