Basic information
- CAS
3563-27-7- Standard SMILES
CC12CCC3C(=CCc4cc(O)ccc43)C1CCC2O- InChIKey
NLLMJANWPUQQTA-UHFFFAOYSA-N- Molecular formula
- C18H22O2
- Average molar mass
- 270.4 g/mol
- Monoisotopic mass
- 270.16197994
Names & identifiers
- Preferred name
- Dihydroequilin
- IUPAC
- 13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
- English name
- estra-1,3,5(10),7-tetraene-3,17beta-diol
- Molecular formula
- C18H22O2
- Molecular weight
- 270.37
Names & synonyms
.alpha.-HydroequilineDihydroequilin17 .alpha.-DihydroequilinSCHEMBL666926SCHEMBL29442900NLLMJANWPUQQTA-UHFFFAOYSA-NNSC12170MFCD0019897913-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diolEstra-1(10),2,4,7-tetraene-3,17-diol #NSC 12170β-Equilol
Show more names
17β-Equilin7-Dehydroestradiol17b-DihydroequilinEquilin Impurity 617β-Dihydro Equilin172-Dihydro Equilin17-Dihydroequilin-d57-Dehydro-17β-Estradiol
Database identifiers
- CAS
3563-27-7- PubChem CID
- 12595
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 429
Physicochemical properties
- Melting point
- 174.5 · 174.5-174.6°
- alpha
- 20 · D20 +220° (dioxane)
- Boiling point
- 457.8 · 457.8±45.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- Acetone (Slightly), DMSO (Slightly), Ethanol (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 10.15 · 10.15±0.60(Predicted)
- color
- White to Off-White
- FDA UNII
- 88 DST4R · WXG88DST4R
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H332-H312
- Precautionary statements
- 261 · P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P264-P270-P301+P312-P330-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H332-H312
- Precautionary statements
- P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
UsesA metabolite of Equilin (E592800).
Suppliers20 total
盐城通铭生物科技有限公司15195160625 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
希瓦生物科技（广州）有限公司13268215580 · [email protected]
上海维亦特生物科技有限公司15317051735 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
湖北扬信医药科技有限公司15347293736 · [email protected]
Cato Research Chemicals Inc.020-81960175 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
深圳聚合生化科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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