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N1-Methoxymethyl picrinine

CAT: 0013-GTR19180973Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19180973Size:1 mg
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Description
N1-Methoxymethyl picrinine (CAS 1158845-78-3) is a natural product alkaloid used in life science research. It serves as a valuable reference compound for in vitro pharmacological studies, particularly in the investigation of neurological and anticancer activities associated with picrinine derivatives.
CAS Number
1158845-78-3
Smiles
COCN1c2ccccc2[C@]23C[C@@H]4O[C@]12[C@@H]1CC (C3C (=O) OC) \C (CN41) =C/C
Molecular Formula
C22H26N2O4
Molecular Weight
382.46
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N1-Methoxymethyl picrinine
CAS Number1158845-78-3
PubChem CID131844997
IUPAC Namemethyl (1R,9R,11S,14E,15R,17S,19R)-14-ethylidene-2-(methoxymethyl)-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
Molecular FormulaC22H26N2O4
Molecular Weight382.5
XLogP2.2
Topological Polar Surface Area51.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity740
SMILES
C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]([C@@]45[C@@]3(N(C6=CC=CC=C64)COC)O[C@H]2C5)C(=O)OC
InChI
InChI=1S/C22H26N2O4/c1-4-13-11-23-17-9-14(13)19(20(25)27-3)21-10-18(23)28-22(17,21)24(12-26-2)16-8-6-5-7-15(16)21/h4-8,14,17-19H,9-12H2,1-3H3/b13-4-/t14-,17-,18-,19-,21-,22-/m0/s1
InChIKey
FGSDKFHHOWCXOD-XALDAAHSSA-N
Chemical Structure
2D Structure
2D structure of N1-Methoxymethyl picrinine
CAS: 1158845-78-3
CID: 131844997
Formula: C22H26N2O4
MW: 382.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight382.5
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass382.18925731
Monoisotopic Mass382.18925731
Topological Polar Surface Area51.2 Ų
Heavy Atom Count28
Formal Charge0
Complexity740
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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