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Basic information
- CAS
309762-85-4- Standard SMILES
C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O- InChIKey
PSXQJZDFWDKBIP-MNVVPKPGSA-N- Molecular formula
- C27H42O3
- Average molar mass
- 414.63 g/mol
- Monoisotopic mass
- 414.3133952
Names & identifiers
- Preferred name
- Cholest-4-en-26-oic acid, 3-oxo
- English name
- 3-Oxo-4-cholestenoic acid
- Molecular formula
- C27H42O3
- Molecular weight
- 414.62
Names & synonyms
3-Oxo-4-cholestenoic acidCholest-4-en-26-oic acid, 3-oxo-, (25R)-
Database identifiers
- CAS
309762-85-4- PubChem CID
- 42628074
- DTXSID
DTXSID101370742- ChEMBL
CHEMBL1232254- ChEBI
CHEBI:71613- Nikkaji
- J2.196.007A
Properties
Physicochemical properties
- Melting point
- 147 · 147-148 °C(Solv: hexane (110-54-3); ethyl acetate (141-78-6))
- Boiling point
- 554.6 · 554.6±19.0 °C(Predicted)
- Density
- 1.07 · 1.07±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- pka
- 4.81 · 4.81±0.21(Predicted)
- form
- powder
- InChIKey
- PSXQJZDFWDKBIP-UHFFFAOYSA-N
- SMILES
- CC1(CC2)C(CCC3C1CCC4(C)C3CCC4C(CCCC(C)C(O)=O)C)=CC2=O
- UNSPSC Code
- 12352211 · 12352211
- NACRES
- 25 · NA.25
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
Uses3-Oxo-4-cholestenoic Acid and related steroids are naturally occurring ligands for liver X receptor a.
Suppliers2 total
Creative Enzymes1-516-855-7709 · [email protected]
上海甄准生物科技有限公司18019219489 18901678489 · [email protected]
Additional notes
DefinitionChEBI: (25R)-Delta(4)-dafachronic acid is a cholestanoid that is (5alpha,25R)-cholest-4-en-26-oic acid substituted at position 3 by an oxo group. It is a conjugate acid of a (25R)-Delta(4)-dafachronate.
Related reactions
0 records
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Compound notes
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