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(S, S) -Dehydroemetine

CAT: 0804-HY-167739-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-167739-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
(S, S) -Dehydroemetine is an antispasmodic compound with inhibitory activity on smooth muscle. (S, S) -Dehydroemetine can be used to inhibit diseases related to smooth muscle contraction[1].
CAS Number
2649-50-5
UNSPSC
12352005
Target
Endogenous Metabolite
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/s-s-dehydroemetine.html
Smiles
COC(C=C1C([C@]2([H])CC(C[C@H]3C4=CC(OC)=C(OC)C=C4CCN3)=C(CC)CN2CC1)=C5)=C5OC
Molecular Formula
C29H38N2O4
Molecular Weight
478.62
References & Citations
[1]Lead Optimization of Dehydroemetine for Repositioned Use in Malaria
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Dehydroisoemetine, (+/-)-
CAS Number2649-50-5
PubChem CID5748582
IUPAC Name(11bS)-2-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine
Molecular FormulaC29H38N2O4
Molecular Weight478.6
XLogP3.7
Topological Polar Surface Area52.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count35
Formal Charge0
Complexity744
SMILES
CCC1=C(C[C@H]2C3=CC(=C(C=C3CCN2C1)OC)OC)C[C@H]4C5=CC(=C(C=C5CCN4)OC)OC
InChI
InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,24-25,30H,6-12,17H2,1-5H3/t24-,25-/m0/s1
InChIKey
XXLZPUYGHQWHRN-DQEYMECFSA-N
Chemical Structure
2D Structure
2D structure of Dehydroisoemetine, (+/-)-
CAS: 2649-50-5
CID: 5748582
Formula: C29H38N2O4
MW: 478.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight478.6
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass478.28315770
Monoisotopic Mass478.28315770
Topological Polar Surface Area52.2 Ų
Heavy Atom Count35
Formal Charge0
Complexity744
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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