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Tetrahydroalstonine

CAT: 1407-AB0437Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1407-AB0437Size:10 mg
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CAS Number
6474-90-4
Purity
98% (HPLC)
Molecular Formula
C21H24N2O3
Molecular Weight
352.434

Chemical Information

Tetrahydroalstonine

Tetrahydroalstonine is a heteropentacyclic compound that is (20alpha)-16,17-didehydro-18-oxayohimban which is substituted at position 16 by a methoxycarbonyl group and at position 19 by a methyl group. It is a metabolite found in several plant species. It has a role as a plant metabolite. It is a methyl ester, a yohimban alkaloid and an organic heteropentacyclic compound. It is a conjugate base of a tetrahydroalstonine(1+).

CAS Number6474-90-4
PubChem CID72340
IUPAC Namemethyl (1S,15S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
Molecular FormulaC21H24N2O3
Molecular Weight352.4
XLogP2.7
Topological Polar Surface Area54.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count26
Formal Charge0
Complexity606
SMILES
C[C@H]1[C@@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45
InChI
InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19-/m0/s1
InChIKey
GRTOGORTSDXSFK-DLLGKBFGSA-N
Chemical Structure
2D Structure
2D structure of Tetrahydroalstonine
CAS: 6474-90-4
CID: 72340
Formula: C21H24N2O3
MW: 352.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight352.4
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass352.17869263
Monoisotopic Mass352.17869263
Topological Polar Surface Area54.6 Ų
Heavy Atom Count26
Formal Charge0
Complexity606
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

Alternative Products

CatalogName
M31034-01Tetrahydroalstonine
372019Tetrahydroalstonine discontinued

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