Basic information
- CAS
104820-74-8- Standard SMILES
CO[C@H]1C[C@]2(C)[C@@H](O)[C@H]([125I])C[C@H]2[C@@H]2CCc3cc(O)ccc3[C@H]21- InChIKey
ZKXIUQUNJAKYCW-LMDPIGAJSA-N- Molecular formula
- C19H25IO3
- Average molar mass
- 426.3 g/mol
- Monoisotopic mass
- 426.085
Overview
labeled with 125I for estrogen-sensitive tissue imaging; structure given in first source
Names & identifiers
- Preferred name
- 16-Iodo-11-methoxyestradiol
- IUPAC
- (8S,9S,11S,13S,14S,16R,17R)-16-(125I)iodo-11-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
- English name
- 16-iodo-11-methoxyestradiol
- Molecular weight
- 0
Names & synonyms
IMOE104820-74-816-Iodo-11-methoxyestradiolRefChem:7901916 alpha-iodo-11 beta-methoxy-17 beta-estradiol16alpha-Iodo-11beta-methoxy-17beta-estradiolSCHEMBL29372743DTXSID7090923316-(~125~I)Iodo-11-methoxyestra-1(10),2,4-triene-3,17-diol16alpha-(~125~I)Iodo-11beta-methoxyestra-1(10),2,4-triene-3,17beta-diolEstra-1,3,5(10)-triene-3,17-diol, 16-(iodo-125I)-11-methoxy-, (11beta,16alpha,17beta)-
Database identifiers
- CAS
104820-74-8- PubChem CID
- 67384
- DTXSID
DTXSID70909233- Nikkaji
- J536.067F
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 49.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 458
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…