Basic information
- CAS
137548-56-2- Standard SMILES
CC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCc4c(cc(Br)c(O)c4Br)[C@H]3CC[C@@]21C- InChIKey
CSLSXWGARNSDCM-XXAPIKHISA-N- Molecular formula
- C20H24Br2O3
- Average molar mass
- 472.2 g/mol
- Monoisotopic mass
- 470.00922
Overview
structure given in first source
Names & identifiers
- Preferred name
- 2,4-Dibromo-17-acetylestradiol
- IUPAC
- 1-[(8R,9S,13S,14S,17S)-2,4-dibromo-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanone
- English name
- 2,4-dibromo-17-acetylestradiol
- Molecular weight
- 0
Names & synonyms
2,4-Dibromo-17-acetylestradiol2,4-Dbaes137548-56-2RefChem:82289SCHEMBL30380514DTXSID609298242,4-Dibromo-3,17-dihydroxy-19-norpregna-1(10),2,4-trien-20-one2,4-Dibromo-3,17-dihydroxy-17alpha-19-norpregna-1(10),2,4-trien-20-one2,4-Dibromo-17α-acetyl-1,3,5(10)-estratriene-3,17-diol
Database identifiers
- CAS
137548-56-2- PubChem CID
- 67400
- DTXSID
DTXSID60929824- Nikkaji
- J436.646H
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 569
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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