Basic information
- CAS
150585-08-3- Standard SMILES
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](C=O)[C@@H]2O- InChIKey
GQRLRYVNRMCWPQ-IEQBIMPXSA-N- Molecular formula
- C19H24O3
- Average molar mass
- 300.4 g/mol
- Monoisotopic mass
- 300.17254462
Overview
structure given in first source
Names & identifiers
- Preferred name
- 16-Formylestradiol
- IUPAC
- (8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carbaldehyde
- English name
- 16-formylestradiol
- Molecular formula
- C19H24O3
- Molecular weight
- 300.39
Names & synonyms
16-Formylestradiol150585-08-3RefChem:78986DTXSID309339983,17-Dihydroxyestra-1(10),2,4-triene-16-carbaldehyde3,17beta-Dihydroxyestra-1(10),2,4-triene-16beta-carbaldehydeEstra-1,3,5(10)-triene-16-carboxaldehyde, 3,17-dihydroxy-, (16β,17β)- (9CI)
Database identifiers
- CAS
150585-08-3- PubChem CID
- 68537
- DTXSID
DTXSID30933998
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 450
Physicochemical properties
- Boiling point
- 490.789 · 490.789±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.256 · 1.256±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 10.249 · 10.249±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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