(3S,4S)-3-HYDROXY-4-(8-((1R,3AS,5AR,5BR,7AR,9S,11AR,11BR,13AR,13BR)-9-HYDROXY-5A,5B,8,8,11A-PENTAMETHYL-1-(PROP-1-EN-2-YL)ICOSAHYDRO-1H-CYCLOPENTA[A]CHRYSENE-3A-CARBOXAMIDO)OCTANAMIDO)-6-METHYLHEPTANOIC 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 SPZFCKVVHXRLAI-XOCWCZJOSA-N
Smiles CC(C)C[C@H](NC(=O)CCCCCCCNC(=O)[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2)C(=C)C)[C@@H](O)CC(=O)O
InChI
InChI=1S/C46H78N2O6/c1-29(2)27-33(34(49)28-39(52)53)48-38(51)15-13-11-10-12-14-26-47-41(54)46-23-18-31(30(3)4)40(46)32-16-17-36-43(7)21-20-37(50)42(5,6)35(43)19-22-45(36,9)44(32,8)24-25-46/h29,31-37,40,49-50H,3,10-28H2,1-2,4-9H3,(H,47,54)(H,48,51)(H,52,53)/t31-,32+,33-,34-,35-,36+,37-,40+,43-,44+,45+,46-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C46H78N2O6
Molecular Weight 755.12
AlogP 8.41
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 16.0
Polar Surface Area 135.96
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 54.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
329.61 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL7447
PubChem 72411
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