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(Q82881112)
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English
2,3,12-trihydroxypregna-4,7,16-trien-20-one
group of stereoisomers
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Statements
instance of
group of stereoisomers
0 references
subclass of
pregnane steroid
1 reference
inferred from
pregnane steroid
mass
344.19875937599994
dalton
1 reference
based on heuristic
inferred from isomeric SMILES
chemical formula
C₂₁H₂₈O₄
0 references
canonical SMILES
O=C(C1=CCC2C3=CCC4=CC(O)C(O)CC4(C)C3CC(O)C12C)C
0 references
isomeric SMILES
CC(=O)C1=CC[C@H]2C3=CCC4=C[C@@H](O)[C@H](O)C[C@]4(C)C3C[C@@H](O)[C@]12C
0 references
Identifiers
InChI
InChI=1S/C21H28O4/c1-11(22)14-6-7-15-13-5-4-12-8-17(23)18(24)10-20(12,2)16(13)9-19(25)21(14,15)3/h5-6,8,15-19,23-25H,4,7,9-10H2,1-3H3/t15-,16?,17+,18+,19+,20-,21+/m0/s1
0 references
InChIKey
IWQKGRNFKYKJHS-VUZPHRLFSA-N
0 references
CAS Registry Number
109237-00-5
reason for deprecated rank
applies to other chemical entity
0 references
PubChem CID
122990
1 reference
stated in
PubChem
retrieved
26 December 2021
inferred from
InChIKey
UniChem compound ID
54358301
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID50911051
0 references
DSSTOX compound identifier
DTXCID701340092
0 references
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