16alpha-Bromoacetoxyestradiol-3-methyl ether
Basic information
- CAS
57456-71-0- Standard SMILES
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@H](OC(=O)CBr)C[C@@H]12- InChIKey
WXFJKUDDKZJIRY-ORJOSYTKSA-N- Molecular formula
- C21H27BrO4
- Average molar mass
- 423.3 g/mol
- Monoisotopic mass
- 422.10927
Names & identifiers
- Preferred name
- 16alpha-Bromoacetoxyestradiol-3-methyl ether
- IUPAC
- [(8R,9S,13S,14S,16R,17R)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] 2-bromoacetate
- English name
- 16 alpha-bromoacetoxyestradiol-3-methyl ether
- Molecular formula
- C21H27BrO4
- Molecular weight
- 423.34
Names & synonyms
16alpha-Bromoacetoxyestradiol-3-methyl ether57456-71-0[(8R,9S,13S,14S,16R,17R)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] 2-bromoacetateDTXSID2097293217-Hydroxy-3-methoxyestra-1(10),2,4-trien-16-yl bromoacetate17beta-Hydroxy-3-methoxyestra-1(10),2,4-trien-16alpha-yl bromoacetateEstra-1,3,5(10)-triene-16,17-diol, 3-methoxy-, 16-(bromoacetate), (16alpha,17beta)-16 alpha-bromoacetoxyestradiol-3-methyl etherEstra-1,3,5(10)-triene-16,17-diol, 3-methoxy-, 16-(bromoacetate), (16α,17β)- (9CI)
Database identifiers
- CAS
57456-71-0- PubChem CID
- 66404
- DTXSID
DTXSID20972932
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 540
Physicochemical properties
- Boiling point
- 514.9 · 514.9±50.0 °C(Predicted)
- Density
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- pka
- 13.92 · 13.92±0.60(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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