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Yohimbine-d3

CAT: 0607-C8411-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-C8411-1Size:1 mg
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CAS Number
133146-00-6
Form
A solid
Molecular Formula
C21H23D3N2O3
Molecular Weight
357.46
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Yohimbine-d3
CAS Number133146-00-6
PubChem CID168006852
IUPAC Nametrideuteriomethyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
Molecular FormulaC21H26N2O3
Molecular Weight357.5
XLogP2.9
Topological Polar Surface Area65.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count26
Formal Charge0
Complexity555
SMILES
[2H]C([2H])([2H])OC(=O)[C@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O
InChI
InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1/i1D3
InChIKey
BLGXFZZNTVWLAY-DJOPYVKOSA-N
Chemical Structure
2D Structure
2D structure of Yohimbine-d3
CAS: 133146-00-6
CID: 168006852
Formula: C21H26N2O3
MW: 357.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight357.5
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass357.21317293
Monoisotopic Mass357.21317293
Topological Polar Surface Area65.6 Ų
Heavy Atom Count26
Formal Charge0
Complexity555
Isotope Atom Count3
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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