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Ajmaline

CAT: 0127-OR1026738-04Size: 25 gDry Ice: NoHazardous: No
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CAT#:0127-OR1026738-04Size:25 g
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CAS Number
4360-12-7
Synonyms
(1R,9R,10S,12R,13S,14R,16S,17S,18R) -13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
Purity
98%
Smiles
CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O)C6=CC=CC=C6N4C

Chemical Information

(+)-Ajmaline

Ajmaline has been reported in Rauvolfia yunnanensis, Rauvolfia cubana, and other organisms with data available.

CAS Number4360-12-7
PubChem CID6100671
IUPAC Name(1R,9R,10S,12R,13S,14R,16S,17S,18R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
Molecular FormulaC20H26N2O2
Molecular Weight326.4
XLogP1.8
Topological Polar Surface Area46.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count24
Formal Charge0
Complexity570
SMILES
CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O)C6=CC=CC=C6N4C
InChI
InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16-,17-,18+,19+,20+/m0/s1
InChIKey
CJDRUOGAGYHKKD-RQBLFBSQSA-N
Chemical Structure
2D Structure
2D structure of (+)-Ajmaline
CAS: 4360-12-7
CID: 6100671
Formula: C20H26N2O2
MW: 326.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight326.4
XLogP31.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass326.199428076
Monoisotopic Mass326.199428076
Topological Polar Surface Area46.9 Ų
Heavy Atom Count24
Formal Charge0
Complexity570
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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