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(Q74417733)
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English
(3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersoninium
cation
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Statements
instance of
group of stereoisomers
0 references
subclass of
organic cation
0 references
ammonium ion derivative
0 references
mass
383.1965337640899
dalton
1 reference
based on heuristic
inferred from isomeric SMILES
chemical formula
C₂₂H₂₇N₂O₄⁺
1 reference
based on heuristic
inferred from SMILES
canonical SMILES
CCC12C=CC[NH+]3CCC4(C(=Nc5cc(OC)ccc54)C(O)(C(=O)OC)C1)C32
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
CC[C@]12C[C@@](C3=NC4=C([C@]35[C@H]1[NH+](CC5)CC=C2)C=CC(=C4)OC)(C(=O)OC)O
0 references
Identifiers
InChI
InChI=1S/C22H26N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,18,26H,4,9-11,13H2,1-3H3/p+1/t18-,20-,21-,22+/m0/s1
0 references
InChIKey
ADHQBWGHPFFYKI-JKLQHZFJSA-O
2 references
stated in
ChEBI release 2019-11-01
stated in
ChEBI release 2020-09-01
PubChem CID
129011104
1 reference
matched by identifier from
InChIKey
InChIKey
ADHQBWGHPFFYKI-JKLQHZFJSA-O
ChEBI ID
136640
mapping relation type
exact match
1 reference
matched by identifier from
International Chemical Identifier
InChI
InChI=1S/C22H26N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,18,26H,4,9-11,13H2,1-3H3/p+1/t18-,20-,21-,22+/m0/s1
UniChem compound ID
156263294
1 reference
stated in
UniChem
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