TRANS-2-(4-{2-[(ETHOXYCARBONYL)AMINO]ETHOXY}BENZYL)CYCLOHEXYL(3ALPHA,5BETA,7ALPHA,12ALPHA)-3,7,12-TRIS(FORMYLOXY)CHOLAN-24-OATE

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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 MKFQFFIZIKHHDV-MCTVLBGLSA-N
Smiles CCOC(=O)NCCOc1ccc(C[C@H]2CCCC[C@@H]2OC(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5[C@@H](C[C@@H]6C[C@@H](CC[C@]6(C)[C@H]5C[C@H](OC=O)[C@]34C)OC=O)OC=O)cc1
InChI
InChI=1S/C45H65NO11/c1-5-52-43(51)46-20-21-53-33-13-11-30(12-14-33)22-31-8-6-7-9-38(31)57-41(50)17-10-29(2)35-15-16-36-42-37(25-40(56-28-49)45(35,36)4)44(3)19-18-34(54-26-47)23-32(44)24-39(42)55-27-48/h11-14,26-29,31-32,34-40,42H,5-10,15-25H2,1-4H3,(H,46,51)/t29-,31-,32+,34-,35-,36+,37+,38+,39-,40+,42+,44+,45-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H65NO11
Molecular Weight 796.0
AlogP 7.87
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 20.0
Polar Surface Area 152.76
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 57.0

Cross References

Resources Reference
ChEMBL CHEMBL2252508
PubChem 76311939
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