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(Z) -Akuammidine

CAT: 0931-TN2325Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TN2325Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
113973-31-2
Target
Others
Related Pathways
Others
Bioactivity
(Z) -Akuammidine is a natural product
Smiles
C(OC)(=O)[C@]1(CO)[C@]2([N@@]3[C@@](C[C@]1(\C(=C\C)\C3)[H])(C4=C(C2)C=5C(N4)=CC=CC5)[H])[H]
Molecular Formula
C21H24N2O3
Molecular Weight
352.43
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 13946380

methyl (1S,12S,13S,14S,15Z)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate has been reported in Gelsemium elegans and Gelsemium sempervirens with data available.

CAS Number113973-31-2
PubChem CID13946380
IUPAC Namemethyl (1S,12S,13S,14S,15Z)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
Molecular FormulaC21H24N2O3
Molecular Weight352.4
XLogP1.5
Topological Polar Surface Area65.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity635
SMILES
C/C=C/1\CN2[C@H]3C[C@@H]1[C@]([C@@H]2CC4=C3NC5=CC=CC=C45)(CO)C(=O)OC
InChI
InChI=1S/C21H24N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,15,17-18,22,24H,8-11H2,1-2H3/b12-3+/t15-,17-,18-,21-/m0/s1
InChIKey
RCEFXZXHYFOPIE-DNTDCJNWSA-N
Chemical Structure
2D Structure
2D structure of CID 13946380
CAS: 113973-31-2
CID: 13946380
Formula: C21H24N2O3
MW: 352.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight352.4
XLogP31.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass352.17869263
Monoisotopic Mass352.17869263
Topological Polar Surface Area65.6 Ų
Heavy Atom Count26
Formal Charge0
Complexity635
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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