DIDEHYDROSTEMOFOLINE

/static/temp/default.svg Search structure
Synonyms
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 XNUWGEPKIOWLHQ-KQYNXQAPSA-N
Smiles CC\C=C\[C@@]12[C@H]3C[C@H]4[C@H]5[C@H](C)\C(=C/6\OC(=O)C(=C6OC)C)\O[C@]5(O3)[C@@H]1CCN24
InChI
InChI=1S/C22H27NO5/c1-5-6-8-21-14-7-9-23(21)13-10-15(21)27-22(14)16(13)11(2)18(28-22)19-17(25-4)12(3)20(24)26-19/h6,8,11,13-16H,5,7,9-10H2,1-4H3/b8-6+,19-18-/t11-,13-,14+,15-,16+,21-,22+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H27NO5
Molecular Weight 385.45
AlogP 2.14
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 3.0
Polar Surface Area 57.23
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 28.0

Cross References

Resources Reference
ChEMBL CHEMBL1807141
PubChem 56666692
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