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Picrinine

CAT: 0926-FP74097-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0926-FP74097-01Size:2 mg
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CAS Number
4684-32-6
MDL Number
MFCD11042254
Smiles
C/C=C\1/CN2[C@H]3C[C@@H]1[C@H] ([C@@]45[C@@]3 (NC6=CC=CC=C64) O[C@H]2C5) C (=O) OC
Controlled
No

Chemical Information

Picrinine

Picrinine is a natural product with formula C20H22N2O3 that is the member of the akuammiline family of alkaloids, first isolated in 1965 from the leaves of Alstonia scholaris. It has a role as an analgesic, an antitussive, an anti-asthmatic agent, an anti-inflammatory agent and a plant metabolite. It is a methyl ester, a polycyclic ether, an organic heteropentacyclic compound, an alkaloid ester and an indole alkaloid.

CAS Number4684-32-6
PubChem CID46229104
IUPAC Namemethyl (1R,9R,11S,14E,15R,17S,19R)-14-ethylidene-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
Molecular FormulaC20H22N2O3
Molecular Weight338.4
XLogP2.1
Topological Polar Surface Area50.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count25
Formal Charge0
Complexity678
SMILES
C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]([C@@]45[C@@]3(NC6=CC=CC=C64)O[C@H]2C5)C(=O)OC
InChI
InChI=1S/C20H22N2O3/c1-3-11-10-22-15-8-12(11)17(18(23)24-2)19-9-16(22)25-20(15,19)21-14-7-5-4-6-13(14)19/h3-7,12,15-17,21H,8-10H2,1-2H3/b11-3-/t12-,15-,16-,17-,19-,20-/m0/s1
InChIKey
BDXYPHKGNUGUFG-VETGLWQVSA-N
Chemical Structure
2D Structure
2D structure of Picrinine
CAS: 4684-32-6
CID: 46229104
Formula: C20H22N2O3
MW: 338.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight338.4
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass338.16304257
Monoisotopic Mass338.16304257
Topological Polar Surface Area50.8 Ų
Heavy Atom Count25
Formal Charge0
Complexity678
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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