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Spartioidine N-oxide

CAT: 0931-TN7787-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN7787-01Size:10 mg
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CAS Number
121123-61-3
Bioactivity
Spartioidine N-oxide, a pyrrolizidine alkaloid, can be isolated from Senecio vulgaris [1].
Smiles
O=N12C3C(CC1)OC(=O)C(=CC)CC(=C)C(C)(O)C(=O)OCC3=CC2
Molecular Formula
C18H23NO6
Molecular Weight
349.38
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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
Loading 3D structure...
View on PubChemRaw 3D data
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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