6beta-Hydroxyestradiol-17beta
Basic information
- CAS
3583-03-7- Standard SMILES
C[C@]12CC[C@@H]3c4ccc(O)cc4[C@H](O)C[C@H]3[C@@H]1CC[C@@H]2O- InChIKey
QZZRQURPSRWTLG-UXCAXZQLSA-N- Molecular formula
- C18H24O3
- Average molar mass
- 288.4 g/mol
- Monoisotopic mass
- 288.17254462
Overview
6beta-hydroxy-17beta-estradiol is a 6beta-hydroxy steroid. It is functionally related to a 17beta-estradiol.
Names & identifiers
- Preferred name
- 6beta-Hydroxyestradiol-17beta
- IUPAC
- (6R,8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol
- English name
- 6β-Hydroxy 17β-Estradiol
- Molecular formula
- C18H24O3
- Molecular weight
- 288.38136
Names & synonyms
6beta-Hydroxyestradiol-17beta6beta-hydroxy-17beta-estradiolestra-1,3,5(10)-triene-3,6beta,17beta-triolCHEBI:16784DTXSID70331474RefChem:1074158DTXCID202825683583-03-76beta-hydroxyestradiol5GTC4LE4966beta-Hydroxy 17beta-Estradiol6betaHydroxy estradiol
Show more names
6β-Hydroxyestradiol62-Hydroxy 172-Estradiol6β-Hydroxy 17β-Estradiol6b-Hydroxy 17b-EstradiolEstradiol 6 beta-Hydroxy Impurity1, 3, 5(10)-ESTRATRIEN-3, 6β, 17β-TRIOLEstra-1,3,5(10)-triene-3,6,17-triol, (6β,17β)-(6R,8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol
UNII-5GTC4LE496Estradiol 6beta-hydroxy impurityE-2550Estra-1,3,5(10)-triene-3,6,17-triol, (6beta,17beta)-6|A-Hydroxy 17|A-EstradiolEstradiol Impurity 116-beta-Hydroxy EstradiolC03935
Database identifiers
- CAS
3583-03-7- PubChem CID
- 440168
- DTXSID
DTXSID70331474- ChEMBL
CHEMBL390714- ChEBI
CHEBI:16784- UNII
- 5GTC4LE496
- EC Number
- 641-997-8
- Nikkaji
- J824.125B
Properties
Computed structural properties
- XLogP
- 2.7
- 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
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C18 steroids (estrogens) and derivatives [ST0201]
Physicochemical properties
- Melting point
- 210 °C · >210°C (dec.)
- Boiling point
- 492 · 492.0±45.0 °C(Predicted)
- Density
- 1 · 1+-.0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- DMSO (Slightly), Ethanol (Slightly)
- pka
- 10.12 · 10.12±0.70(Predicted)
- form
- Solid
- color
- White to Off-White
- Major Application
- pharmaceutical small molecule
- FDA UNII
- 5 GTC4LE496 · 5GTC4LE496
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P233, P260, P264, P270, P271, P284, P301+P317, P304+P340, P330, P342+P316, P403, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Chemistry & industry
Applications
UsesA metabolite of Estradiol (E888000).
Additional notes
DefinitionChEBI: 6beta-hydroxy-17beta-estradiol is a 6beta-hydroxy steroid. It is functionally related to a 17beta-estradiol.
Suppliers
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Compound notes
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