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PUBCHEM_54203300
chemical compound
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Statements
instance of
type of chemical entity
0 references
subclass of
chemical compound
0 references
mass
360.1936739959999
dalton
1 reference
based on heuristic
inferred from isomeric SMILES
stereoisomer of
aldosterone
1 reference
based on heuristic
inferred from InChI
chemical formula
C₂₁H₂₈O₅
0 references
canonical SMILES
CC12CCC(=O)C=C1CCC1C2C(O)CC2(C=O)C(C(=O)CO)CCC12
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@H]4C(=O)CO)C=O)O
0 references
Identifiers
InChI
InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16-,17-,19+,20-,21+/m0/s1
0 references
InChIKey
PQSUYGKTWSAVDQ-CWZKNBAESA-N
0 references
CAS Registry Number
13479-36-2
0 references
PubChem CID
54203300
0 references
UniChem compound ID
14435654
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID00709743
0 references
DSSTOX compound identifier
DTXCID50660491
0 references
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