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483-18-1 molecular structure
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(1R)-1-{[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl]methyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

ChemBase ID: 167981
Molecular Formular: C29H40N2O4
Molecular Mass: 480.6389
Monoisotopic Mass: 480.29880777
SMILES and InChIs

SMILES:
[C@H]1([C@H](CN2[C@@H](C1)c1c(CC2)cc(c(c1)OC)OC)CC)C[C@H]1NCCc2c1cc(c(c2)OC)OC
Canonical SMILES:
CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC
InChI:
InChI=1S/C29H40N2O4/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/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1
InChIKey:
AUVVAXYIELKVAI-CKBKHPSWSA-N

Cite this record

CBID:167981 http://www.chembase.cn/molecule-167981.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R)-1-{[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl]methyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
IUPAC Traditional name
emetine
Synonyms
6',7',10,11-Tetramethoxy-emetan
Emetine
(-)-Emetine
Cephaeline Methyl Ether
Emetin
NSC 33669
(2S,3R,11bS)-3-Ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-1-isoquinolinyl]methyl]-2H-benzo[a]quinolizine.
Emetine (>90%)
emetine
CAS Number
483-18-1
PubChem SID
162262113
PubChem CID
10219

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10219 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1466281  LogD (pH = 7.4) 1.8145052 
Log P 4.488257  Molar Refractivity 139.7507 cm3
Polarizability 54.64073 Å3 Polar Surface Area 52.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
Brown Solid expand Show data source
Melting Point
89-96°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Target
Others expand Show data source
Salt Data
Free Base expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E521530 external link
Emetine is the principal alkaloid of ipecac, the ground roots of Uragoga ipecacuanha.

REFERENCES

REFERENCES

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  • • Nomura, T. et. al.: J. Biol. Chem. 285, 7722 (2010)
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PATENTS

PATENTS

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INTERNET

INTERNET

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