Estra-1(10),4-diene-2,3,17-trione
Basic information
- CAS
40551-33-5- Standard SMILES
C[C@]12CC[C@@H]3C4=CC(=O)C(=O)C=C4CC[C@H]3[C@@H]1CCC2=O- InChIKey
WFPLOQDPWXNOST-JPVZDGGYSA-N- Molecular formula
- C18H20O3
- Average molar mass
- 284.3 g/mol
- Monoisotopic mass
- 284.1412445
Overview
Estra-1(10),4-diene-2,3,17-trione is an o-quinone resulting from the formal oxidation of the dihydroxyphenyl moiety of 2-hydroxyestrone. It has a role as a human metabolite. It is a 17-oxo steroid, a member of orthoquinones and a 3-oxo-Delta(4) steroid. It is functionally related to a 2-hydroxyestrone.
Names & identifiers
- Preferred name
- Estra-1(10),4-diene-2,3,17-trione
- IUPAC
- (8R,9S,13S,14S)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2,3,17-trione
Names & synonyms
2,3-Estrone o-quinoneEstra-1(10),4-diene-2,3,17-trione2,3-Estrogen o-quinone2,3-Estrone ortho-quinone40551-33-52,3-EQCHEBI:87262DTXSID70960965E1-2,3-QRefChem:137901DTXCID101388804Estrone-2,3-quinone
Show more names
(8R,9S,13S,14S)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2,3,17-trioneQ20742851
Database identifiers
- CAS
40551-33-5- PubChem CID
- 148381
- DTXSID
DTXSID70960965- ChEBI
CHEBI:87262- Nikkaji
- J528.648D
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 51.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 624
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…