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1-Methylyohimbine

CAT: 0013-GTR19224216-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19224216-02Size:25 mg
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Description
1-Methylyohimbine is a small molecule compound used in biochemical research. It serves as a research tool for investigating adrenergic receptor pharmacology and has been utilized in both in vitro and in vivo studies related to neurological and cardiovascular systems.
CAS Number
5057-80-7
Smiles
CN1C=2[C@]3 (N (C[C@]4 ([C@] (C3) ([C@@H] (C (OC) =O) [C@@H] (O) CC4) [H]) [H]) CCC2C=5C1=CC=CC5) [H].I
Molecular Formula
C22H29IN2O3
Molecular Weight
496.38
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Yohimban-16-carboxylic acid, 17-hydroxy-1-methyl-, methyl ester, monohydriodide, (16alpha,17alpha)-

RN given refers to mono-HI(16alpha,17alpha)-isomer

CAS Number5057-80-7
PubChem CID3036607
IUPAC Namemethyl (1S,15R,18S,19R,20S)-18-hydroxy-3-methyl-11,12,14,15,16,17,18,19,20,21-decahydro-1H-yohimban-19-carboxylate;hydroiodide
Molecular FormulaC22H29IN2O3
Molecular Weight496.4
Topological Polar Surface Area54.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count28
Formal Charge0
Complexity584
SMILES
CN1C2=CC=CC=C2C3=C1[C@@H]4C[C@H]5[C@@H](CC[C@@H]([C@@H]5C(=O)OC)O)CN4CC3.I
InChI
InChI=1S/C22H28N2O3.HI/c1-23-17-6-4-3-5-14(17)15-9-10-24-12-13-7-8-19(25)20(22(26)27-2)16(13)11-18(24)21(15)23;/h3-6,13,16,18-20,25H,7-12H2,1-2H3;1H/t13-,16-,18-,19-,20+;/m0./s1
InChIKey
WJMMXLIYALYDFB-HXBJQTCSSA-N
Chemical Structure
2D Structure
2D structure of Yohimban-16-carboxylic acid, 17-hydroxy-1-methyl-, methyl ester, monohydriodide, (16alpha,17alpha)-
CAS: 5057-80-7
CID: 3036607
Formula: C22H29IN2O3
MW: 496.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight496.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass496.12229
Monoisotopic Mass496.12229
Topological Polar Surface Area54.7 Ų
Heavy Atom Count28
Formal Charge0
Complexity584
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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