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Scandine

CAT: 0926-ZAA31459-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-ZAA31459-02Size:10 mg
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CAS Number
24314-59-8
MDL Number
MFCD17214801
Smiles
COC (=O) C12CC3 (C=CCN4C3C1 (CC4) C5=CC=CC=C5NC2=O) C=C
Molecular Formula
C21H22N2O3
Molecular Weight
350.4 g/mol
Controlled
No

Chemical Information

Scandine

Scandine has been reported in Melodinus fusiformis with data available.

CAS Number24314-59-8
PubChem CID12082288
IUPAC Namemethyl (1S,10R,12S,19S)-12-ethenyl-9-oxo-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
Molecular FormulaC21H22N2O3
Molecular Weight350.4
XLogP2.5
Topological Polar Surface Area58.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity718
SMILES
COC(=O)[C@]12C[C@@]3(C=CCN4[C@@H]3[C@@]1(CC4)C5=CC=CC=C5NC2=O)C=C
InChI
InChI=1S/C21H22N2O3/c1-3-19-9-6-11-23-12-10-20(16(19)23)14-7-4-5-8-15(14)22-17(24)21(20,13-19)18(25)26-2/h3-9,16H,1,10-13H2,2H3,(H,22,24)/t16-,19-,20+,21+/m0/s1
InChIKey
JTSSMMKHJYRYEG-VRXWPRPYSA-N
Chemical Structure
2D Structure
2D structure of Scandine
CAS: 24314-59-8
CID: 12082288
Formula: C21H22N2O3
MW: 350.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight350.4
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass350.16304257
Monoisotopic Mass350.16304257
Topological Polar Surface Area58.6 Ų
Heavy Atom Count26
Formal Charge0
Complexity718
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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HY-N8965Scandine N-oxide

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