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Spartioidine N-oxide

CAT: 1459-CS-O-41588Size: 1 EachDry Ice: NoHazardous: No
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Description
Spartioidine N-oxide is listed under Metabolite and is intended for analytical research, quality control and pharmaceutical reference standard applications. It is associated with Spartioidine. The product is supplied by Clearsynth under CAT No. CS-O-41588. Clearsynth provides this compound for research and analytical use, with product information including CAS number, molecular formula, molecular weight and product enquiry details.
Overview
Useful research chemical for a range of applications.
CAS Number
121123-61-3
Synonyms
Spartioidine N-oxide
Molecular Formula
C 18 H 23 NO 6
Molecular Weight
349.38
Additionnal Information
Spartioidine N-oxide is supplied with detailed characterization data compliant with regulatory guideline. Spartioidine N-oxide can be used for analytical method development, method validation (AMV), Quality Control (QC) application for Abbreviated New Drug Application (ANDA), or during commercial production of Spartioidine.
Storage Conditions
Refer MSDS for complete information.
Applications Notes
Useful research chemical for a range of applications.
HSN Code
38229010
Hazard Compound
Refer MSDS for complete information.

Chemical Information

(3E,6R,14aR,14bR)-3-ethylidene-6-hydroxy-6-methyl-5-methylidene-12-oxo-3,4,5,6,11,12,13,14,14a,14b-decahydro-9H-12lambda(5)-[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione

Spartioidine N-oxide is a pyrrolizine alkaloid that is 13,19-didehydrosenecionane carrying a hydroxy substituent at position 12, two oxo substituents at positions 11 and 16 and an N-oxido substituent. It has a role as a Jacobaea metabolite. It is a tertiary amine oxide, a tertiary alcohol, an organic heterotricyclic compound, a pyrrolizine alkaloid, a macrocyclic lactone and an olefinic compound. It is functionally related to a spartioidine.

CAS Number121123-61-3
PubChem CID6442619
IUPAC Name(1R,4E,7R,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
Molecular FormulaC18H23NO6
Molecular Weight349.4
XLogP0.1
Topological Polar Surface Area90.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Heavy Atom Count25
Formal Charge0
Complexity696
SMILES
C/C=C/1\CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O
InChI
InChI=1S/C18H23NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4+/t14-,15-,18-,19?/m1/s1
InChIKey
COHUFMBRBUPZPA-HPHFTHPTSA-N
Chemical Structure
2D Structure
2D structure of (3E,6R,14aR,14bR)-3-ethylidene-6-hydroxy-6-methyl-5-methylidene-12-oxo-3,4,5,6,11,12,13,14,14a,14b-decahydro-9H-12lambda(5)-[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione
CAS: 121123-61-3
CID: 6442619
Formula: C18H23NO6
MW: 349.4
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight349.4
XLogP30.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Exact Mass349.15253745
Monoisotopic Mass349.15253745
Topological Polar Surface Area90.9 Ų
Heavy Atom Count25
Formal Charge0
Complexity696
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
HY-N2561A-01Spartioidine N-oxide
AR-S10709-01Spartioidine N-oxide-d3
HY-N2561ARSpartioidine N-oxide (Standard)
TN5041Spartioidine
HY-N7771RSpartioidine (Standard)
AR-S10707-01Spartioidine-d3
RM-N091208-01Nilotinib N-Oxide (Imidazole N-Oxide)
AR-R11840-01Ribociclib N-Oxide (Piperazine N-Oxide)
AR-R11714-01Rupatadine N-Oxide (Piperidine N-Oxide)
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