Stearyl Gallate

Synopsis, Chemistry

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Also known as: 10361-12-3, Octadecyl 3,4,5-trihydroxybenzoate, Gallic acid stearyl ester, Octadecyl gallate, 3,4,5-trihydroxybenzoic acid stearyl ester, Nipagallin st

Molecular Formula

C₂₅H₄₂O₅

Molecular Weight

422.6 g/mol

InChI Key

BRNPAEUKZMBRLQ-UHFFFAOYSA-N

FDA UNII

M6740S6023

1 2D Structure

Stearyl Gallate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

octadecyl 3,4,5-trihydroxybenzoate

2.1.2 InChI

InChI=1S/C25H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30-25(29)21-19-22(26)24(28)23(27)20-21/h19-20,26-28H,2-18H2,1H3

2.1.3 InChI Key

BRNPAEUKZMBRLQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O

2.2 Other Identifiers

2.2.1 UNII

M6740S6023

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 10361-12-3

2. Octadecyl 3,4,5-trihydroxybenzoate

3. Gallic Acid Stearyl Ester

4. Octadecyl Gallate

5. 3,4,5-trihydroxybenzoic Acid Stearyl Ester

6. Nipagallin St

7. Marupi Gallate S

8. Stearyl Gallate [inci]

9. Benzoic Acid, 3,4,5-trihydroxy-, Octadecyl Ester

10. Gallic Acid, Octadecyl Ester

11. M6740s6023

12. Stearyl-gallat

13. Unii-m6740s6023

14. 3,4,5-trihydroxy Benzoic Acid Stearyl Ester

15. 3,4,5-trihydroxybenzoic Acid Octadecyl Ester

16. Schembl51646

17. Chembl471323

18. Dtxsid80145943

19. Octadecyl3,4,5-trihydroxybenzoate

20. Hy-n8082

21. Mfcd00016429

22. Zinc33861487

23. Akos015914504

24. Octadecyl 3,4,5-trihydroxybenzoate #

25. Ac-19743

26. As-56864

27. Cs-0139920

28. Ft-0636690

29. G0019

30. D90706

31. A852230

32. Q27283545

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₄₂O₅
Molecular Weight	422.6 g/mol
XLogP3	9.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	19
Exact Mass	422.30322444 g/mol
Monoisotopic Mass	422.30322444 g/mol
Topological Polar Surface Area	87 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	402
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1