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(Q82598046)
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English
(5xi,18beta)-3,4-Didehydroibogamine-18-carboxylic acid
group of stereoisomers with the chemical formula C₂₀H₂₂N₂O₂
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Statements
instance of
group of stereoisomers
0 references
subclass of
chemical compound
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mass
322.16812794399993
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₂₀H₂₂N₂O₂
1 reference
based on heuristic
inferred from SMILES
canonical SMILES
CCC1=CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)O)(C2)C13
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
CCC1=CC2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)O)(C2)C13
1 reference
based on heuristic
inferred from InChI
Identifiers
InChI
InChI=1S/C20H22N2O2/c1-2-13-9-12-10-20(19(23)24)17-15(7-8-22(11-12)18(13)20)14-5-3-4-6-16(14)21-17/h3-6,9,12,18,21H,2,7-8,10-11H2,1H3,(H,23,24)/t12?,18?,20-/m0/s1
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InChIKey
QTHYWTOIDWEUIY-BOKYVJDKSA-N
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CAS Registry Number
63944-54-7
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PubChem CID
46780198
1 reference
stated in
PubChem
retrieved
26 December 2021
inferred from
InChIKey
UniChem compound ID
23193171
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID50675560
0 references
DSSTOX compound identifier
DTXCID40626309
0 references
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