3-Hydroxy-delta(5)-aldosterone
Basic information
- CAS
103232-21-9- Standard SMILES
C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12- InChIKey
SCHPWTRQYIXNQC-YUUPMBNKSA-N- Molecular formula
- C21H30O5
- Average molar mass
- 362.5 g/mol
- Monoisotopic mass
- 362.20932405
Names & identifiers
- Preferred name
- 3-Hydroxy-delta(5)-aldosterone
- IUPAC
- (3S,8S,9S,10R,11S,13R,14S,17S)-3,11-dihydroxy-17-(2-hydroxyacetyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde
- English name
- 3-hydroxy-delta(5)-aldosterone
- Molecular formula
- C21H30O5
- Molecular weight
- 362.47
Names & synonyms
5-HAA103232-21-93-Hydroxy-delta(5)-aldosteroneRefChem:94225(3S,8S,9S,10R,11S,13R,14S,17S)-3,11-dihydroxy-17-(2-hydroxyacetyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehydeSCHPWTRQYIXNQC-YUUPMBNKSA-NDTXSID109082653,11,21-Trihydroxy-20-oxopregn-5-en-18-al3beta,11beta,21-Trihydroxy-20-oxopregn-5-en-18-alPregn-5-en-18-al, 3,11,21-trihydroxy-20-oxo-, (3β,11β)- (9CI)
Database identifiers
- CAS
103232-21-9- PubChem CID
- 128291
- DTXSID
DTXSID10908265
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 94.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 642
Physicochemical properties
- Boiling point
- 561.7 · 561.7±50.0 °C(Predicted)
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- pka
- 12.98 · 12.98±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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