(3R,5R,8R,9S,10S,12S,13S,14S,17R)-17-((S)-1-(4-(7-CHLOROQUINOLIN-4-YLAMINO)BUTYLAMINO)PROPAN-2-YL)-10,13-DIMETHYLHEXADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,12-DIYL DIACETATE

/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 MNYAZXCYCZRXBR-VLWXAIMPSA-N
Smiles C[C@H](CNCCCCNc1ccnc2cc(Cl)ccc12)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@@H](CC[C@]6(C)[C@H]5C[C@H](OC(=O)C)[C@]34C)OC(=O)C
InChI
InChI=1S/C39H56ClN3O4/c1-24(23-41-17-6-7-18-42-35-15-19-43-36-21-28(40)9-11-31(35)36)32-12-13-33-30-10-8-27-20-29(46-25(2)44)14-16-38(27,4)34(30)22-37(39(32,33)5)47-26(3)45/h9,11,15,19,21,24,27,29-30,32-34,37,41H,6-8,10,12-14,16-18,20,22-23H2,1-5H3,(H,42,43)/t24-,27-,29-,30+,32-,33+,34+,37+,38+,39-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H56ClN3O4
Molecular Weight 666.33
AlogP 7.14
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 13.0
Polar Surface Area 89.55
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 47.0

Cross References

Resources Reference
ChEMBL CHEMBL2260654
PubChem 76333768
CONTENTS