TRANS-2-(4-{2-[(ETHOXYCARBONYL)AMINO]ETHOXY}BENZYL)CYCLOHEXYL(3BETA,22E)-STIGMASTA-5,22-DIEN-3-YL BUTANEDIOATE

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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 ZJNYRVMXJNRNIP-NWLZWRACSA-N
Smiles CCOC(=O)NCCOc1ccc(C[C@H]2CCCC[C@@H]2OC(=O)CCC(=O)O[C@H]3CC[C@]4(C)[C@H]5CC[C@]6(C)[C@H](CC[C@H]6[C@@H]5CC=C4C3)[C@H](C)\C=C\[C@@H](CC)C(C)C)cc1
InChI
InChI=1S/C51H77NO7/c1-8-37(34(3)4)17-14-35(5)43-22-23-44-42-21-18-39-33-41(26-28-50(39,6)45(42)27-29-51(43,44)7)58-47(53)24-25-48(54)59-46-13-11-10-12-38(46)32-36-15-19-40(20-16-36)57-31-30-52-49(55)56-9-2/h14-20,34-35,37-38,41-46H,8-13,21-33H2,1-7H3,(H,52,55)/b17-14+/t35-,37-,38-,41+,42+,43-,44+,45+,46+,50+,51-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C51H77NO7
Molecular Weight 816.16
AlogP 11.92
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 20.0
Polar Surface Area 100.16
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 59.0

Cross References

Resources Reference
ChEMBL CHEMBL2252506
CONTENTS