Basic information
- CAS
73309-87-2- Standard SMILES
CO[C@H]1C[C@@]2(C)[C@@H](CCC2(O)C#C[125I])[C@@H]2CCc3cc(O)ccc3[C@H]21- InChIKey
BOSIDMZYVBWUFU-OERCHQNLSA-N- Molecular formula
- C21H25IO3
- Average molar mass
- 450.3 g/mol
- Monoisotopic mass
- 450.085
Names & identifiers
- Preferred name
- 17alpha-Iodoethynyl-11beta-methoxyestradiol
- IUPAC
- (8S,9S,11S,13S,14S)-17-(2-(125I)iodoethynyl)-11-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
Names & synonyms
17alpha-Iodoethynyl-11beta-methoxyestradiol73309-87-2DTXSID40994030(8S,9S,11S,13S,14S)-17-(2-(125I)iodanylethynyl)-11-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol(17xi)-21-(~125~I)Iodo-11beta-methoxy-19-norpregna-1(10),2,4-trien-20-yne-3,17-diol21-(~125~I)Iodo-11-methoxy-19-norpregna-1(10),2,4-trien-20-yne-3,17-diol19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol, 21-(iodo-125I)-11-methoxy-, (11beta,17alpha)-
Database identifiers
- CAS
73309-87-2- PubChem CID
- 67089
- DTXSID
DTXSID40994030
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 49.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 594
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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