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ACTIVE PHARMA INGREDIENTS

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Also known as: Pederine, 27973-72-4, (+)-pederine, (+)-pederin, B8f7j348gj, Nsc-114781

Molecular Formula

C₂₅H₄₅NO₉

Molecular Weight

503.6 g/mol

InChI Key

ZNEZZONMADKYTB-VRCUBXEUSA-N

FDA UNII

B8F7J348GJ

pederin is a natural product found in Euglena gracilis and Apis cerana with data available.

1 2D Structure

Pederin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

2.1.2 InChI

InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1

2.1.3 InChI Key

ZNEZZONMADKYTB-VRCUBXEUSA-N

2.1.4 Canonical SMILES

CC1C(OC(CC1=C)(C(C(=O)NC(C2CC(C(C(O2)CC(COC)OC)(C)C)O)OC)O)OC)C

2.1.5 Isomeric SMILES

C[C@H]1[C@H](O[C@](CC1=C)([C@@H](C(=O)N[C@H]([C@@H]2C[C@H](C([C@H](O2)C[C@@H](COC)OC)(C)C)O)OC)O)OC)C

2.2 Other Identifiers

2.2.1 UNII

B8F7J348GJ

2.3 Synonyms

2.3.1 MeSH Synonyms

1. N-((6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2h-pyran-2-yl)methoxymethyl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-2h-pyran-2-acetamide

2. Paederine

3. Pederine

2.3.2 Depositor-Supplied Synonyms

1. Pederine

2. 27973-72-4

3. (+)-pederine

4. (+)-pederin

5. B8f7j348gj

6. Nsc-114781

7. (2s)-n-[(s)-[(2s,4r,6r)-6-[(2s)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2r,5r,6r)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

8. Nsc 114781

9. Paederine

10. Unii-b8f7j348gj

11. Nsc114781

12. Pederin [mi]

13. Pederin, (+)-

14. Schembl452974

15. Chebi:78591

16. Dtxsid90182248

17. 2h-pyran-2-acetamide, N-(6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2h-pyran-2-yl)tetrahydro-alpha-hydroxy-2-methoxy-5,6-dimethyl-4-methylene-, (2s-(2alpha(r*(r* (2s*,5s*,6s*))),4beta,6beta(r*)))-

18. 2h-pyran-2-glycolamide, N-((6-(2,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5-dimethyl-2h-pyran-2-yl)methoxymethyl)tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-

19. D-manno-nonitol, 2,6-anhydro-3,5,7-trideoxy-1-c-(((2s)-hydroxy((2r,5r,6r)-tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-2h-pyran-2-yl)acetyl)amino)-5,5-dimethyl-1,8,9-tri-o-methyl-, (1s)-

20. Q8214251

21. (2s)-n-[(s)-{(2s,4r,6r)-6-[(2s)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyltetrahydro-2h-pyran-2-yl}(methoxy)methyl]-2-hydroxy-2-[(2r,5r,6r)-2-methoxy-5,6-dimethyl-4-methylenetetrahydro-2h-pyran-2-yl]acetamide

22. 2h-puran-2-acetamide,3-dimethoxypropyl)tetrahydro-4-hydroxy-5,5- Dimethyl-2h-pyran-2-yl]tetrahydro-.alpha.-hydroxy-2- Methoxy-5,6-dimethyl-4-methylene-, [2s-[2.alpha.[r*[r* (2s*,5s*,6s*)]],4.beta.,6.beta.(r*)]]-

23. 2h-pyran-2-glycolamide,3-dimethoxypropyl0tetrahydro-3-hydroxy-5,5- Dimethyl-2h-pyran-2-yl]methoxymethyl]tetrahydro-2-methoxy- 5,6-dimethyl-4-methylene-

24. D-manno-nonitol, 2,6-anhydro-3,5,7-trideoxy-1-c-(((2s)-2-hydroxy-2-((2r,5r,6r)-tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-2h-pyran-2-yl)acetyl)amino)-5,5-dimethyl-1,8,9-tri-o-methyl-, (1s)-

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₄₅NO₉
Molecular Weight	503.6 g/mol
XLogP3	1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	11
Exact Mass	503.30943201 g/mol
Monoisotopic Mass	503.30943201 g/mol
Topological Polar Surface Area	125 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	717
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1