Basic information
- CAS
5444-22-4- Standard SMILES
C[C@]12C[C@H](O)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O- InChIKey
IGPOPFXCSGWCLM-FRMKIJSPSA-N- Molecular formula
- C18H24O3
- Average molar mass
- 288.4 g/mol
- Monoisotopic mass
- 288.17254463
Overview
11beta-hydroxy-17beta-estradiol is a 4-hydroxy steroid that consists of 17beta-estradiol bearing an additional 11beta-hydroxy substituent. It is functionally related to a 17beta-estradiol.
Names & identifiers
- Preferred name
- 11beta-Hydroxyestradiol
- IUPAC
- (8S,9S,11S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11,17-triol
- English name
- 1,3,5(10)-Estratrien-3,11-beta, 17-beta-triol
- Molecular formula
- C18H24O3
- Molecular weight
- 288.38
Names & synonyms
11beta-hydroxyestradiol5444-22-411beta-Hydroxy-17beta-estradiol3ZJH9S3FG1NSC-19616UNII-3ZJH9S3FG111.BETA.-HYDROXYESTRADIOLE-2560U-68141,3,5(10)-Estratrien-3,11alpha,17beta-trioloestra-1,3,5(10)-triene-3,11beta,17beta-triolEstra-1,3,5(10)-triene-3,11,17-triol, (11beta,17beta)-
Show more names
E 2560U 6814NSC 1961611-BETA-HYDROXYESTRADIOL1,3,5(10)-Estratrien-3,11-beta, 17-beta-triol
ESTRA-1,3,5(10)-TRIENE-3,11,17-TRIOL, (11.BETA.,17.BETA.)-RefChem:78055estra-1,3,5(10)-triene-3,11beta,17beta-triolCHEBI:62848(8S,9S,11S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11,17-triolNSC19616SCHEMBL4906263CHEMBL1627558
Database identifiers
- CAS
5444-22-4- PubChem CID
- 227673
- DTXSID
DTXSID20280988- ChEMBL
CHEMBL1627558- ChEBI
CHEBI:62848- UNII
- 3ZJH9S3FG1
- Nikkaji
- J607.965B
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 60.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 411
Physicochemical properties
- FDA UNII
- 3 ZJH9S3FG1 · 3ZJH9S3FG1
Chemistry & industry
Suppliers1 total
STERALOIDS[email protected]
Additional notes
DefinitionChEBI: A 4-hydroxy steroid that consists of 17beta-estradiol bearing an additional 11beta-hydroxy substituent.
Related reactions
1 records
Compound notes
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