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(Q82568646)
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PUBCHEM_40824255
chemical compound
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Statements
instance of
type of chemical entity
0 references
subclass of
pregnane steroid
1 reference
based on heuristic
inferred from SMILES
mass
466.2355388079999
dalton
1 reference
based on heuristic
inferred from isomeric SMILES
chemical formula
C₂₈H₃₄O₆
0 references
canonical SMILES
CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)c1ccccc1
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@@]4(C(=O)COC(=O)C5=CC=CC=C5)O)C)O
0 references
Identifiers
InChI
InChI=1S/C28H34O6/c1-26-12-10-19(29)14-18(26)8-9-20-21-11-13-28(33,27(21,2)15-22(30)24(20)26)23(31)16-34-25(32)17-6-4-3-5-7-17/h3-7,14,20-22,24,30,33H,8-13,15-16H2,1-2H3/t20-,21-,22-,24+,26-,27-,28-/m0/s1
0 references
InChIKey
XHRJCMVVIQIIGO-YGZHYJPASA-N
0 references
CAS Registry Number
74669-84-4
0 references
PubChem CID
40824255
1 reference
matched by identifier from
InChIKey
InChIKey
XHRJCMVVIQIIGO-YGZHYJPASA-N
SureChEMBL ID
SCHEMBL18278997
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
XHRJCMVVIQIIGO-YGZHYJPASA-N
UniChem compound ID
10494113
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID80654641
1 reference
matched by identifier from
InChIKey
InChIKey
XHRJCMVVIQIIGO-YGZHYJPASA-N
DSSTOX compound identifier
DTXCID40605391
0 references
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