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English
3-Hydroxypregnan-20-yl hydrogen sulfate
group of stereoisomers with the chemical formula C₂₁H₃₆O₅S
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Statements
instance of
group of stereoisomers
0 references
subclass of
chemical compound
0 references
mass
400.228345252
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₂₁H₃₆O₅S
1 reference
based on heuristic
inferred from SMILES
canonical SMILES
CC(OS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
CC(OS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
1 reference
based on heuristic
inferred from InChI
Identifiers
InChI
InChI=1S/C21H36O5S/c1-13(26-27(23,24)25)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22H,4-12H2,1-3H3,(H,23,24,25)/t13?,14-,15-,16+,17-,18+,19+,20+,21-/m1/s1
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InChIKey
NOGKXXMAHGCQBS-WDDCBOSHSA-N
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CAS Registry Number
49756-86-7
0 references
PubChem CID
179561
1 reference
stated in
PubChem
retrieved
26 December 2021
inferred from
InChIKey
UniChem compound ID
61383077
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID20964392
0 references
DSSTOX compound identifier
DTXCID701392093
0 references
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