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Rubreserine

CAT: 0931-T34439-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T34439-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
18455-27-1
Target
Others
Related Pathways
Others
Bioactivity
Degradation product
Smiles
C[C@]12C=3C(N(C)[C@]1(N(C)CC2)[H])=CC(=O)C(=O)C3
Molecular Formula
C13H16N2O2
Molecular Weight
232.28
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Rubreserine

degradation product of physostigmine; structure given in first source

CAS Number18455-27-1
PubChem CID3080713
IUPAC Name(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-6,7-dione
Molecular FormulaC13H16N2O2
Molecular Weight232.28
XLogP0.5
Topological Polar Surface Area40.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count17
Formal Charge0
Complexity492
SMILES
C[C@@]12CCN([C@@H]1N(C3=CC(=O)C(=O)C=C23)C)C
InChI
InChI=1S/C13H16N2O2/c1-13-4-5-14(2)12(13)15(3)9-7-11(17)10(16)6-8(9)13/h6-7,12H,4-5H2,1-3H3/t12-,13+/m1/s1
InChIKey
HOQNKCYZDSDWJL-OLZOCXBDSA-N
Chemical Structure
2D Structure
2D structure of Rubreserine
CAS: 18455-27-1
CID: 3080713
Formula: C13H16N2O2
MW: 232.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight232.28
XLogP30.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass232.121177757
Monoisotopic Mass232.121177757
Topological Polar Surface Area40.6 Ų
Heavy Atom Count17
Formal Charge0
Complexity492
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TAA45527-01Rubreserine

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