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

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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 DNAOPRONASISLI-WSWGHJNFSA-N
Smiles C[C@H](CNCCCNc1ccnc2cc(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/C38H54ClN3O4/c1-23(22-40-16-6-17-41-34-14-18-42-35-20-27(39)8-10-30(34)35)31-11-12-32-29-9-7-26-19-28(45-24(2)43)13-15-37(26,4)33(29)21-36(38(31,32)5)46-25(3)44/h8,10,14,18,20,23,26,28-29,31-33,36,40H,6-7,9,11-13,15-17,19,21-22H2,1-5H3,(H,41,42)/t23-,26-,28-,29+,31-,32+,33+,36+,37+,38-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H54ClN3O4
Molecular Weight 652.31
AlogP 6.56
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 89.55
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 46.0

Cross References

Resources Reference
ChEMBL CHEMBL2260655
PubChem 76308403
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