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(Q82903967)
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English
4,7,7-Trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid--3-(2,3-dihydroxypropyl)-2-methylquinazolin-4(3H)-one (1/1)
group of stereoisomers with the chemical formula C₂₂H₃₀N₂O₇S
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Statements
instance of
group of stereoisomers
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subclass of
chemical compound
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mass
466.17737229999994
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₂₂H₃₀N₂O₇S
1 reference
based on heuristic
inferred from SMILES
canonical SMILES
CC12CCC(C(S(=O)(=O)O)C1=O)C2(C)C.Cc1nc2ccccc2c(=O)n1CC(O)CO
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
CC1(C)C2CC[C@]1(C)C(=O)C2S(=O)(=O)O.Cc1nc2ccccc2c(=O)n1CC(O)CO
1 reference
based on heuristic
inferred from InChI
Identifiers
InChI
InChI=1S/C12H14N2O3.C10H16O4S/c1-8-13-11-5-3-2-4-10(11)12(17)14(8)6-9(16)7-15;1-9(2)6-4-5-10(9,3)8(11)7(6)15(12,13)14/h2-5,9,15-16H,6-7H2,1H3;6-7H,4-5H2,1-3H3,(H,12,13,14)/t;6?,7?,10-/m.1/s1
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InChIKey
AZLNCBYQIKCHCU-NIRVRFMNSA-N
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CAS Registry Number
13572-62-8
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PubChem CID
44154055
1 reference
stated in
PubChem
retrieved
26 December 2021
inferred from
InChIKey
UniChem compound ID
49667671
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID60929127
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DSSTOX compound identifier
DTXCID601357884
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