16alpha-Bromo-17beta-estradiol
Basic information
- CAS
54982-79-5- Standard SMILES
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](Br)[C@@H]2O- InChIKey
ICCJJRSEGGYXMX-ZXXIGWHRSA-N- Molecular formula
- C18H23BrO2
- Average molar mass
- 351.3 g/mol
- Monoisotopic mass
- 350.08814
Overview
16alpha-Bromo-17beta-estradiol is a 3-hydroxy steroid.
Names & identifiers
- Preferred name
- 16alpha-Bromo-17beta-estradiol
- IUPAC
- (8R,9S,13S,14S,16R,17R)-16-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
- English name
- Estra-1,3,5(10)-triene-3,17-diol, 16-bromo-, (16alpha,17beta)-
- Molecular formula
- C18H23BrO2
- Molecular weight
- 351.28
Names & synonyms
16alpha-Bromo-17beta-estradiol54982-79-5(14beta,16alpha,17alpha)-16-Bromoestra-1,3,5(10)-Triene-3,17-DiolDTXSID8097033316alpha-(77Br)-Bromoestradiol-17beta16 alpha-(77Br)-bromoestradiol-17 beta(8R,9S,13S,14S,16R,17R)-16-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diolSCHEMBL5167772CHEMBL1627335CHEBI:34171DB-24660716-Bromoestra-1(10),2,4-triene-3,17-diol
Show more names
16 alpha-bromo-17 beta-estradiolEstra-1,3,5(10)-triene-3,17-diol, 16-bromo-, (16α,17β)-
16alpha-Bromo-1,3,5(10)-estratriene-3,17beta-diol16alpha-Bromoestra-1(10),2,4-triene-3,17beta-diolQ27115868(16Alpha,17beta)-16-bromo-estra-1,3,5(10)-triene-3,17-diolEstra-1,3,5(10)-triene-3,17-diol, 16-bromo-, (16alpha,17beta)-
Database identifiers
- CAS
54982-79-5- PubChem CID
- 66401
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 414
Chemistry & industry
Additional notes
DefinitionChEBI: 16alpha-Bromo-17beta-estradiol is a 3-hydroxy steroid.
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