Estra-1,3,5(10)-triene-3,17-diol, 16-iodo-, (16alpha,17beta)-
Basic information
- CAS
71765-94-1- Standard SMILES
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](I)[C@@H]2O- InChIKey
SSYGGPAGDDGXAF-ZXXIGWHRSA-N- Molecular formula
- C18H23IO2
- Average molar mass
- 398.3 g/mol
- Monoisotopic mass
- 398.07428
Names & identifiers
- Preferred name
- Estra-1,3,5(10)-triene-3,17-diol, 16-iodo-, (16alpha,17beta)-
- IUPAC
- (8R,9S,13S,14S,16R,17R)-16-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
- English name
- 16 alpha-iodoestradiol
- Molecular weight
- 0
Names & synonyms
71765-94-145FQ48B1OQ16-IodoestradiolEstra-1,3,5(10)-triene-3,17-diol, 16-iodo-, (16alpha,17beta)-16alpha-iodo-17beta-EstradiolDTXSID0027569516alpha-Iodoestradiol(125I)-16alpha-Iodo-17beta-estradiolUNII-45FQ48B1OQCHEMBL34289216.ALPHA.-IODOESTRADIOLSCHEMBL11046757
Show more names
16 alpha-iodoestradiol
16alpha-Iodo-3,17beta-estradiol16.ALPHA.-IODO-17.BETA.-ESTRADIOL16alpha-Iodoestra-1,3,5(10)-triene-3,17beta-diol(16.ALPHA.,17.BETA.)-16-IODOESTRA-1,3,5(10)-TRIENE-3,17-DIOLESTRA-1,3,5(10)-TRIENE-3,17-DIOL, 16-IODO-, (16.ALPHA.,17.BETA.)-
Database identifiers
- CAS
71765-94-1- PubChem CID
- 67087
- DTXSID
DTXSID00275695- ChEMBL
CHEMBL342892- UNII
- 45FQ48B1OQ
- Nikkaji
- J372.678I
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
Physicochemical properties
- FDA UNII
- 45 FQ48B1OQ · 45FQ48B1OQ
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Compound notes
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