Basic information
- CAS
16143-51-4- Standard SMILES
C[C@]12C(=O)C=C3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O- InChIKey
UFZJCFGLLBQULK-VKZRIFJHSA-N- Molecular formula
- C18H20O3
- Average molar mass
- 284.3 g/mol
- Monoisotopic mass
- 284.1412445
Overview
RN given for (17beta)-isomer
Names & identifiers
- Preferred name
- 12-Oxo-9(11)-dehydroestradiol
- IUPAC
- (8S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-12-one
- English name
- 12-oxo-9(11)-dehydroestradiol
- Molecular formula
- C18H20O3
- Molecular weight
- 284.35
Names & synonyms
12-Oxo-E216143-51-412-Oxo-9(11)-dehydroestradiolRefChem:78287DTXSID509365273,17-Dihydroxyestra-1(10),2,4,9(11)-tetraen-12-one3,17beta-Dihydroxyestra-1(10),2,4,9(11)-tetraen-12-oneEstra-1,3,5(10),9(11)-tetraen-12-one, 3,17-dihydroxy-, (17beta)-Estra-1,3,5(10),9(11)-tetraen-12-one, 3,17-dihydroxy-, (17β)- (9CI)
Database identifiers
- CAS
16143-51-4- PubChem CID
- 66652
- DTXSID
DTXSID50936527
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 497
Physicochemical properties
- Boiling point
- 502 · 502.0±50.0 °C(Predicted)
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- pka
- 10.03 · 10.03±0.60(Predicted)
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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