16-Bromomethoxyestradiol
Basic information
- CAS
82123-98-6- Standard SMILES
CO[C@H]1C[C@]2(C)[C@@H](O)[C@H](Br)C[C@H]2[C@@H]2CCc3cc(O)ccc3[C@H]21- InChIKey
FERUVNCWJYIAQM-RUOITVIXSA-N- Molecular formula
- C19H25BrO3
- Average molar mass
- 381.3 g/mol
- Monoisotopic mass
- 380.09871
Names & identifiers
- Preferred name
- 16-Bromomethoxyestradiol
- IUPAC
- (8S,9S,11S,13S,14S,16R,17R)-16-bromo-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
- English name
- 16 alpha-bromo-11 beta-methoxy-17 beta-estradiol
- Molecular weight
- 0
Names & synonyms
16-Bromomethoxyestradiol82123-98-6(8S,9S,11S,13S,14S,16R,17R)-16-bromo-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diolCHEMBL1627918DTXSID80100248316alpha-Bromo-11beta-methoxyestradiol-17beta16alpha-Bromo-11beta-methoxy-17beta-estradiol16-Bromo-11-methoxyestra-1(10),2,4-triene-3,17-diol16alpha-Bromo-11beta-methoxyestra-1(10),2,4-triene-3,17beta-diolEstra-1,3,5(10)-triene-3,17-diol, 16-(bromo-77Br)-11-methoxy-, (11beta,16alpha,17beta)-16 alpha-bromo-11 beta-methoxy-17 beta-estradiol
Database identifiers
- CAS
82123-98-6- PubChem CID
- 67098
- DTXSID
DTXSID801002483- ChEMBL
CHEMBL1627918- Nikkaji
- J528.173C
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 49.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 458
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Compound notes
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