(2S,3S,4R,8E)-2-N-(2'-HYDROXYTETRACOSANOYL)-HEPTADECASPHINGA-8-ENE

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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 BIVGPKIBTGZJJH-BMAQVQEHSA-N
Smiles CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCC\C=C\CCCCCCCCC
InChI
InChI=1S/C42H83NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h27,29,38-41,44-47H,3-26,28,30-37H2,1-2H3,(H,43,48)/b29-27+/t38-,39+,40+,41-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H83NO5
Molecular Weight 682.11
AlogP 13.2
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 38.0
Polar Surface Area 110.02
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 48.0

Cross References

Resources Reference
ChEMBL CHEMBL2268778
PubChem 76312320
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