17-Iodovinyl-11-ethylestradiol
Basic information
- CAS
149046-54-8- Standard SMILES
CC[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)/C=C/I)[C@@H]2CCc3cc(O)ccc3[C@@H]12- InChIKey
UYRBVLDGMNORHN-XUOOYTPCSA-N- Molecular formula
- C22H29IO2
- Average molar mass
- 452.4 g/mol
- Monoisotopic mass
- 452.12123
Overview
structure given in first source; a radioligand for estrogen receptors
Names & identifiers
- Preferred name
- 17-Iodovinyl-11-ethylestradiol
- IUPAC
- (8S,9S,11S,13S,14S,17R)-11-ethyl-17-[(E)-2-iodoethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
- English name
- 17-iodovinyl-11-ethylestradiol
- Molecular formula
- C22H29IO2
- Molecular weight
- 452.37
Names & synonyms
17-Iodovinyl-11-ethylestradiol149046-54-817alpha-Iodovinyl-11beta-ethylestradiolRefChem:79225CHEMBL162758619-Norpregna-1,3,5(10),20-tetraene-3,17-diol, 11-ethyl-21-iodo-, (11beta,17alpha,20E)-19-Norpregna-1,3,5(10),20-tetraene-3,17-diol, 11-ethyl-21-iodo-, (11β,17α,20E)- (9CI)
Database identifiers
- CAS
149046-54-8- PubChem CID
- 6436076
- ChEMBL
CHEMBL1627586
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 534
Physicochemical properties
- Boiling point
- 532.725 · 532.725±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.474 · 1.474±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 10.251 · 10.251±0.70(predicted)
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Related reactions
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Compound notes
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