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(Q82931959)
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English
21-Hydroxyajmalan-17-yl chloroacetate--hydrogen chloride (1/1)
group of stereoisomers with the chemical formula C₂₂H₂₈Cl₂N₂O₃
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Statements
instance of
group of stereoisomers
0 references
subclass of
chemical compound
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mass
438.14769811599996
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₂₂H₂₈Cl₂N₂O₃
1 reference
based on heuristic
inferred from SMILES
canonical SMILES
CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5OC(=O)CCl)N3C1O.Cl
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
CC[C@H]1C2C[C@H]3[C@@H]4N(C)c5ccccc5C45C[C@@H](C2C5OC(=O)CCl)N3[C@@H]1O.Cl
1 reference
based on heuristic
inferred from InChI
Identifiers
InChI
InChI=1S/C22H27ClN2O3.ClH/c1-3-11-12-8-15-19-22(13-6-4-5-7-14(13)24(19)2)9-16(25(15)21(11)27)18(12)20(22)28-17(26)10-23;/h4-7,11-12,15-16,18-21,27H,3,8-10H2,1-2H3;1H/t11-,12?,15-,16-,18?,19-,20?,21+,22?;/m0./s1
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InChIKey
HNUSYDFQYYRIHJ-LIJUQVMUSA-N
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CAS Registry Number
31081-68-2
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PubChem CID
24883721
1 reference
stated in
PubChem
retrieved
26 December 2021
inferred from
InChIKey
UniChem compound ID
49692219
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID80953181
0 references
DSSTOX compound identifier
DTXCID601381239
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