21-Chloro-21-iodovinylestradiol
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Basic information
- CAS
151986-79-7- Standard SMILES
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2(O)/C=C(\Cl)I- InChIKey
LUOIZCAYCTUDPW-XBAYZPPDSA-N- Molecular formula
- C20H24ClIO2
- Average molar mass
- 458.8 g/mol
- Monoisotopic mass
- 458.05096
Overview
structure given in first source
Names & identifiers
- Preferred name
- 21-Chloro-21-iodovinylestradiol
- IUPAC
- (8R,9S,13S,14S)-17-[(E)-2-chloro-2-iodoethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
- English name
- 21-chloro-21-iodovinylestradiol
- Molecular formula
- C20H24ClIO2
- Molecular weight
- 458.76
Names & synonyms
21-Cl-Ive2151986-79-721-Chloro-21-iodovinylestradiolRefChem:89626(17alpha,20Z-Chloro)-21-chloro-21-iodovinylestradiol19-Norpregna-1,3,5(10),20-tetraene-3,17-diol, 21-chloro-21-iodo-, (17α,20E)- (9CI)
Database identifiers
- CAS
151986-79-7- PubChem CID
- 6436087
Properties
Computed structural propertiesFilling in
- XLogP
- 5.1
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 538
Physicochemical properties
- Boiling point
- 544.203 · 544.203±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.636 · 1.636±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 10.232 · 10.232±0.60(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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