METHYL 12-(2-HYDROXYETHYL)-AMINO-13-NITRO-7-OXO DEHYDRODEISOPROPYLABIETATE

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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 JMENZEQFFYDLNF-MISYRCLQSA-N
Smiles COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC(=O)c3cc(c(NCCO)cc23)[N+](=O)[O-]
InChI
InChI=1S/C20H26N2O6/c1-19-5-4-6-20(2,18(25)28-3)17(19)11-16(24)12-9-15(22(26)27)14(10-13(12)19)21-7-8-23/h9-10,17,21,23H,4-8,11H2,1-3H3/t17-,19-,20-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H26N2O6
Molecular Weight 390.43
AlogP 2.59
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 121.45
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 28.0

Cross References

Resources Reference
ChEMBL CHEMBL2262387
PubChem 76326631
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