Seqens is an integrated global leader in pharmaceutical solutions & specialty ingredients & provides custom-made solutions.

Virtual Booth

Contact Supplier

AbbVie CDMO has been working with global companies to develop, manufacture & scale biopharmaceutical products.

ACCESS ALL DATA
Browse all information
CHEMISTRY
Discover Molecule Insights

REF. STANDARDS & IMPURITIES

2 Others

otherSolutions
2 Others

Synopsis

ACTIVE PHARMA INGREDIENTS

API Suppliers

USDMF

CEP/COS

JDMF

EU WC

KDMF

NDC API

VMF

Listed Suppliers

API REF. PRICE (USD/KG)

$ 0

MARKET PLACE

API

FDF

0INTERMEDIATES

FINISHED DOSAGE FORMULATIONS

FDF Dossiers

FDA Orange Book

Europe

Canada

Australia

South Africa

Listed Dossiers

0 DRUGS IN DEVELOPMENT

DRUG PRODUCT COMPOSITIONS

REF. STANDARDS OR IMPURITIES

EDQM

USP

Others

PATENTS & EXCLUSIVITIES

US Patents

US Exclusivities

Health Canada Patents

DIGITAL CONTENT

Data Compilation #PharmaFlow

Stock Recap #PipelineProspector

Weekly News Recap #Phispers

News #PharmaBuzz

GLOBAL SALES INFORMATION

US Medicaid (USD)

Annual Reports (USD Million)

Finished Drug Prices

0RELATED EXCIPIENT COMPANIES

0EXCIPIENTS BY APPLICATIONS

Chemistry

Click the arrow to open the dropdown

Click the button for full data set

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