Estra-5(10),9(11)-diene-3,17-dione
Basic information
- CAS
2503-06-2- Standard SMILES
C[C@]12CC=C3C4=C(CC[C@H]3[C@@H]1CCC2=O)CC(=O)CC4- InChIKey
REHQUZZHQLORLC-RYRKJORJSA-N- Molecular formula
- C18H22O2
- Average molar mass
- 270.4 g/mol
- Monoisotopic mass
- 270.16197994
Names & identifiers
- Preferred name
- Estra-5(10),9(11)-diene-3,17-dione
- IUPAC
- (8S,13S,14S)-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
- English name
- Estra-5(10),9(11)-diene-3,17-dione
- Molecular formula
- C18H22O2
- Molecular weight
- 270.37
Names & synonyms
2503-06-2estra-5(10),9(11)-diene-3,17-dioneDienogest Impurity 6Dienogest Impurity 39estr-5(10),9(11)-diene-3,17-dioneSCHEMBL5925783(8S,13S,14S)-13-methyl-1,4,6,7,8,12,13,14,15,16-decahydro-3H-cyclopenta[a]phenanthrene-3,17(2H)-dione5(10),9(11)-Oestradien-3,17-dion(8S,13S,14S)-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
Database identifiers
- CAS
2503-06-2- PubChem CID
- 12907417
- EC Number
- 607-490-0
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 566
Physicochemical properties
- Melting point
- 104 °C · 104 °C
- Boiling point
- 460.7 · 460.7±45.0 °C(Predicted)
- Density
- 1.16 · 1.16±0.1 g/cm3(Predicted)
Chemistry & industry
Applications
UsesEstra-5(10),9(11)-diene-3,17-dione, can be used as an intermediate for the synthesis of 3-keto-desogestrel.
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…