(1S,3AS,5AR,5BR,7AR,11AR,11BR,13AR,13BR)-1-ISOPROPYL-5A,5B,8,8,11A-PENTAMETHYL-9-OXOICOSAHYDRO-1H-CYCLOPENTA[A]CHRYSENE-3A-CARBOXYLIC((DIMETHYLAMINO)METHYL CARBONIC)ANHYDRIDE

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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 KSWITKPZSWISDA-ONQMKZGISA-N
Smiles CC(C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)OC(=O)OCN(C)C
InChI
InChI=1S/C34H55NO5/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/h21-25,27H,10-20H2,1-9H3/t22-,23+,24-,25+,27+,31-,32+,33+,34-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H55NO5
Molecular Weight 557.8
AlogP 7.62
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 7.0
Polar Surface Area 72.91
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
3801.89 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2234828
PubChem 76311572
CONTENTS