4-Bromoestra-1,3,5(10)-triene-3,17-diol
Basic information
- CAS
1630-83-7- Standard SMILES
CC12CCC3c4ccc(O)c(Br)c4CCC3C1CCC2O- InChIKey
WSJCDIBESNMSPH-UHFFFAOYSA-N- Molecular formula
- C18H23BrO2
- Average molar mass
- 351.3 g/mol
- Monoisotopic mass
- 350.08814
Names & identifiers
- Preferred name
- 4-Bromoestra-1,3,5(10)-triene-3,17-diol
- IUPAC
- 4-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
- English name
- 4-Bromoestradiol
- Molecular formula
- C18H23BrO2
- Molecular weight
- 351.28
Names & synonyms
4-bromoestra-1,3,5(10)-triene-3,17-diol4-Bromoestradiol4-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol1630-83-7NSC1048024-Bromo-17.beta.-estradiolDTXSID80936777AKOS001633903NSC-104802EU-0040719SR-01000455530SR-01000455530-1
Show more names
4-Bromo 17β-Estradiol4-Bromo 172-Estradiol4-Bromo-17β-estradiol4-Bromo 17-beta-Estradiol1,3,5(10)-ESTRATRIEN-4-BROMO-3,17-BETA-DIOLEstra-1,3,5(10)-triene-3,17-diol, 4-bromo-, (17β)-
Estra-1,5(10)-triene-3,17.beta.-diol, 4-bromo-Estra-1,5(10)-triene-3,17-diol, 4-bromo-, (17.beta.)-
Database identifiers
- CAS
1630-83-7- PubChem CID
- 266502
- DTXSID
DTXSID80936777
Properties
Computed structural properties
- XLogP
- 4.7
- 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
Physicochemical properties
- solubility
- Methanol
- form
- Solid
- color
- Off-white
Chemistry & industry
Applications
Uses17β-Estradiol (E888000) metabolite. An inhibitor of androstenedione aromatization, which is responsible for the conversion of androgens to estrogens. Agonistic ligands for the estrogen receptor in MCF-7 breast cancer cells.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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