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Jacozine

CAT: 0931-T32252Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T32252Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
5532-23-0
Target
Others
Related Pathways
Others
Bioactivity
Jacozine is an alkaloid found in ragwort.
Smiles
C[C@H]1[C@]2(O1)C(=O)O[C@]3([C@@]4(N(CC3)CC=C4COC(=O)[C@](C)(O)C(=C)C2)[H])[H]
Molecular Formula
C18H23NO6
Molecular Weight
349.38
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Jacozine

Jacozine is a pyrrolizine alkaloid that is seneciphylline in which the exocyclic double bond has been converted to the corresponding epoxide. It has a role as a Jacobaea metabolite. It is a spiro-epoxide, a tertiary alcohol, an organic heterotricyclic compound, a pyrrolizine alkaloid, a tertiary amino compound and a macrocyclic lactone. It is functionally related to a seneciphylline.

CAS Number5532-23-0
PubChem CID119052
IUPAC Name(1R,3'S,4S,7R,17R)-7-hydroxy-3',7-dimethyl-6-methylidenespiro[2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-4,2'-oxirane]-3,8-dione
Molecular FormulaC18H23NO6
Molecular Weight349.4
XLogP-0.2
Topological Polar Surface Area88.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count0
Heavy Atom Count25
Formal Charge0
Complexity687
SMILES
C[C@H]1[C@@]2(O1)CC(=C)[C@@](C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC2=O)(C)O
InChI
InChI=1S/C18H23NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,11,13-14,22H,1,5-9H2,2-3H3/t11-,13+,14+,17+,18-/m0/s1
InChIKey
XCEPKQNOWNOSFH-CGPXFRKCSA-N
Chemical Structure
2D Structure
2D structure of Jacozine
CAS: 5532-23-0
CID: 119052
Formula: C18H23NO6
MW: 349.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight349.4
XLogP3-0.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count0
Exact Mass349.15253745
Monoisotopic Mass349.15253745
Topological Polar Surface Area88.6 Ų
Heavy Atom Count25
Formal Charge0
Complexity687
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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