Granules India Limited has high volume world-class facilities for APIs, PFIs, & FDFs, serving customers in over 80 countries.

Contact Supplier

Jai Radhe Sales is your partner for all your sourcing needs.

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: (1r,7ar)-7-((((r)-2,3-dihydroxy-2-((s)-1-hydroxyethyl)-3-methylbutanoyl)oxy)methyl)-1-(((z)-2-methylbut-2-enoyl)oxy)-1,2,3,4,5,7a-hexahydropyrrolizine 4-oxide, Chembl2269157, Dtxsid501345822, Hy-n9513, Cs-0182701

Molecular Formula

C₂₀H₃₁NO₈

Molecular Weight

413.5 g/mol

InChI Key

KDJGEXAPDZNXSD-KCFAIRMISA-N

(7R,7aR)-1-({[(2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoyl]oxy}methyl)-7-{[(2Z)-2-methylbut-2-enoyl]oxy}-5,6,7,7a-tetrahydro-3H-pyrrolizin-4-ium-4-olate is a natural product found in Echium angustifolium with data available.

1 2D Structure

Echimidine N-Oxide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

2.1.2 InChI

InChI=1S/C20H31NO8/c1-6-12(2)17(23)29-15-8-10-21(27)9-7-14(16(15)21)11-28-18(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-,21?/m0/s1

2.1.3 InChI Key

KDJGEXAPDZNXSD-KCFAIRMISA-N

2.1.4 Canonical SMILES

CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)O)O)[O-]

2.1.5 Isomeric SMILES

C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)(C)O)O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. (1r,7ar)-7-((((r)-2,3-dihydroxy-2-((s)-1-hydroxyethyl)-3-methylbutanoyl)oxy)methyl)-1-(((z)-2-methylbut-2-enoyl)oxy)-1,2,3,4,5,7a-hexahydropyrrolizine 4-oxide

2. Chembl2269157

3. Dtxsid501345822

4. Hy-n9513

5. Cs-0182701

2.3 Create Date

2014-07-29

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₃₁NO₈
Molecular Weight	413.5 g/mol
XLogP3	-0.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	9
Exact Mass	413.20496695 g/mol
Monoisotopic Mass	413.20496695 g/mol
Topological Polar Surface Area	131 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	730
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1