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Scandine Nb-oxide

CAT: 0931-TN4955Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TN4955Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
140701-69-5
Target
Others
Related Pathways
Others
Bioactivity
Scandine Nb-oxide is a natural product from Melodinus fusiformis.
Smiles
COC(=O)[C@]12C[C@]3(C=C)C=CC[N@+]4([O-])CC[C@]1([C@H]34)c1ccccc1NC2=O
Molecular Formula
C21H22N2O4
Molecular Weight
366.417
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 134714939
CAS Number140701-69-5
PubChem CID134714939
IUPAC Namemethyl (1S,10R,12S,16R,19S)-12-ethenyl-16-oxido-9-oxo-8-aza-16-azoniapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
Molecular FormulaC21H22N2O4
Molecular Weight366.4
XLogP1.9
Topological Polar Surface Area73.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count27
Formal Charge0
Complexity765
SMILES
COC(=O)[C@]12C[C@@]3(C=CC[N@+]4([C@@H]3[C@@]1(CC4)C5=CC=CC=C5NC2=O)[O-])C=C
InChI
InChI=1S/C21H22N2O4/c1-3-19-9-6-11-23(26)12-10-20(16(19)23)14-7-4-5-8-15(14)22-17(24)21(20,13-19)18(25)27-2/h3-9,16H,1,10-13H2,2H3,(H,22,24)/t16-,19-,20+,21+,23-/m0/s1
InChIKey
JFEXDLSGCZTMEH-FCBYNPDFSA-N
Chemical Structure
2D Structure
2D structure of CID 134714939
CAS: 140701-69-5
CID: 134714939
Formula: C21H22N2O4
MW: 366.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight366.4
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass366.15795719
Monoisotopic Mass366.15795719
Topological Polar Surface Area73.5 Ų
Heavy Atom Count27
Formal Charge0
Complexity765
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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