Basic information
- CAS
70761-64-7- Standard SMILES
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2(O)C#CI- InChIKey
BFZXFQZXTCAFIG-WYGKVCCSSA-N- Molecular formula
- C20H23IO2
- Average molar mass
- 422.3 g/mol
- Monoisotopic mass
- 422.07428
Names & identifiers
- Preferred name
- 17alpha-Iodoethynylestradiol
- IUPAC
- (8R,9S,13S,14S)-17-(2-iodoethynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
Names & synonyms
70761-64-717alpha-IodoethynylestradiolI-EE2DTXSID0099102021-Iodo-19-norpregna-1(10),2,4-trien-20-yne-3,17-diol(17alpha)-21-Iodo-19-norpregna-1,3,5(10)-trien-20-yne-3,17-diol(17xi)-21-Iodo-19-norpregna-1(10),2,4-trien-20-yne-3,17-diol
Database identifiers
- CAS
70761-64-7- PubChem CID
- 67085
- DTXSID
DTXSID00991020
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 548
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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