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Picralinal

CAT: 0926-VAA04506-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-VAA04506-01Size:5 mg
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CAS Number
20045-06-1
MDL Number
MFCD17214784
Molecular Formula
C21H22N2O4
Molecular Weight
366.4 g/mol
Controlled
No

Chemical Information

Picralinal

methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-formyl-18-oxa-2,12-diazahexacyclo[9.6.1.1⁹,¹⁵.0¹,⁹.0³,⁸.0¹²,¹⁷]nonadeca-3,5,7-triene-19-carboxylate has been reported in Hunteria zeylanica, Alstonia scholaris, and other organisms with data available.

CAS Number20045-06-1
PubChem CID46229103
IUPAC Namemethyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-formyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
Molecular FormulaC21H22N2O4
Molecular Weight366.4
XLogP1.6
Topological Polar Surface Area67.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count27
Formal Charge0
Complexity767
SMILES
C/C=C\1/CN2[C@H]3C[C@@H]1[C@@]([C@@]45[C@@]3(NC6=CC=CC=C64)O[C@H]2C5)(C=O)C(=O)OC
InChI
InChI=1S/C21H22N2O4/c1-3-12-10-23-16-8-14(12)19(11-24,18(25)26-2)20-9-17(23)27-21(16,20)22-15-7-5-4-6-13(15)20/h3-7,11,14,16-17,22H,8-10H2,1-2H3/b12-3-/t14-,16-,17-,19-,20-,21-/m0/s1
InChIKey
RHBAENOZUZWALZ-GGZNVOGHSA-N
Chemical Structure
2D Structure
2D structure of Picralinal
CAS: 20045-06-1
CID: 46229103
Formula: C21H22N2O4
MW: 366.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight366.4
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass366.15795719
Monoisotopic Mass366.15795719
Topological Polar Surface Area67.9 Ų
Heavy Atom Count27
Formal Charge0
Complexity767
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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