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Chemistry

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Also known as: 520-68-3, Chebi:4744, 31nel09379, Hsdb 3483, 7-angelyl-9-echimidinylretronecine, Unii-31nel09379

Molecular Formula

C₂₀H₃₁NO₇

Molecular Weight

397.5 g/mol

InChI Key

HRSGCYGUWHGOPY-LYHHMGRNSA-N

FDA UNII

31NEL09379

echimidine is a natural product found in Echium pininana, Echium plantagineum, and other organisms with data available.

1 2D Structure

Echimidine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

2.1.2 InChI

InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20-/m0/s1

2.1.3 InChI Key

HRSGCYGUWHGOPY-LYHHMGRNSA-N

2.1.4 Canonical SMILES

CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)O)O

2.1.5 Isomeric SMILES

C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)(C)O)O

2.2 Other Identifiers

2.2.1 UNII

31NEL09379

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 520-68-3

2. Chebi:4744

3. 31nel09379

4. Hsdb 3483

5. 7-angelyl-9-echimidinylretronecine

6. Unii-31nel09379

7. 2-butenoic Acid, 2-methyl-, 7-((2,3-dihydroxy-2-(1-hydroxyethyl)-3-methyl-1-oxobutoxy)methyl)-2,3,5,7a-tetrahydro-1h-pyrrolizin-1-yl Ester

8. Echimidine [hsdb]

9. Echimidine , Hplc Grade

10. Echimidine, (+)-

11. Schembl3414540

12. Chembl2269162

13. Dtxsid501020028

14. Mfcd02656389

15. Hy-124050

16. Cs-0084054

17. Q27106462

18. 2-butenoic Acid, 2-methyl-, 7-((2,3-dihydroxy-2-(1- Hydroxyethyl)-3-methyl-1-oxobutoxy)methyl)-2,3,5,7a- Tetrahydro-1h-pyrrolizin-1-yl Ester

19. 2-butenoic Acid, 2-methyl-, 7-((2,3-dihydroxy-2-(1- Hydroxyethyl)-3-methyl-1-oxobutoxy)methyl)-2,3,5,7a- Tetrahydro-1h-pyrrolizin-1-yl Ester, (1r- (1.alpha.(z),7(2r*,3s*),7a.beta.))-

20. 2-butenoic Acid, 2-methyl-, 7-((2,3-dihydroxy-2-(1-hydroxyethyl)-3-methyl-1-oxobutoxy)methyl)-2,3,5,7a-tetrahydro-1h-pyrrolizin-1-yl Ester, (1r-(1alpha(z),7(2r*,3s*),7abeta))-

21. L-threo-pentitol, 1,5-dideoxy-2-c-methyl-3-c-((((1r,7ar)-2,3,5,7a-tetrahydro-1-(((2z)-2-methyl-1-oxo-2-buten-1-yl)oxy)-1h-pyrrolizin-7-yl)methoxy)carbonyl)-

22. L-threo-pentitol, 1,5-dideoxy-2-c-methyl-3-c-((((1r,7ar)-2,3,5,7a-tetrahydro-1-(((2z)-2-methyl-1-oxo-2-butenyl)oxy)-1h-pyrrolizin-7-yl)methoxy)carbonyl)-

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₃₁NO₇
Molecular Weight	397.5 g/mol
XLogP3	-0.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	9
Exact Mass	397.21005233 g/mol
Monoisotopic Mass	397.21005233 g/mol
Topological Polar Surface Area	117 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	684
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1