Basic information
- CAS
24381-12-2- Standard SMILES
C[C@]12CC[C@@H]3c4cc(I)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O- InChIKey
JZYOQPBSKIOCIK-XSSYPUMDSA-N- Molecular formula
- C18H23IO2
- Average molar mass
- 398.3 g/mol
- Monoisotopic mass
- 398.07428
Overview
RN given refers to unlabeled cpd
Names & identifiers
- Preferred name
- (17beta)-2-Iodoestra-1,3,5(10)-triene-3,17-diol
- IUPAC
- (8R,9S,13S,14S,17S)-2-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
- English name
- 2-iodoestradiol
- Molecular formula
- C18H23IO2
- Molecular weight
- 398.28
Names & synonyms
2-Iodoestradiol24381-12-2RefChem:905659(17beta)-2-Iodoestra-1,3,5(10)-triene-3,17-diolCHEMBL265926(8R,9S,13S,14S,17S)-2-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diolNSC671618NSC 6716182-Iodoestra-1(10),2,4-triene-3,17beta-diolorb1702648SCHEMBL8584056DTXSID80947242
Show more names
Estra-1,3,5(10)-triene-3,17-diol, 2-iodo-, (17β)-
GLXC-06840BDBM50368998AKOS040746478NSC-671618NCI60_025348CS-00652372-Iodoestra-1(10),2,4-triene-3,17-diolT24973
Database identifiers
- CAS
24381-12-2- PubChem CID
- 68574
- DTXSID
DTXSID80947242- ChEMBL
CHEMBL265926- Nikkaji
- J453.032B
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 414
Chemistry & industry
Applications
Uses2-Iodoestradiol is a potent human sex hormone binding globulin (SHBG) ligand with a remarkably high affinity for SHBG. 2-Iodoestradiol exhibits competition for the same binding site as dihydrotestosterone in binding to human SHBG. The binding affinity constant of 2-Iodoestradiol at physiological pH and 37 degrees Celsius is 2.4 x 10(9) M-1, exceeding that for SHBG. 2-Iodoestradiol has been shown to bind to serum albumin, but with lower affinity. The radioisotope 125I-derivative of 2-Iodoestradiol has been used to study the binding properties of human SHBG, demonstrating its potential application in biological research[1].
Suppliers3 total
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
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Compound notes
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