Basic information
- CAS
75803-36-0- Standard SMILES
C#C[C@]1(OS(=O)(=O)O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C- InChIKey
JHKCCDZKVDAGJH-SLHNCBLASA-N- Molecular formula
- C20H24O5S
- Average molar mass
- 376.5 g/mol
- Monoisotopic mass
- 376.13444504
Overview
RN given refers to the (17alpha)-isomer
Names & identifiers
- Preferred name
- Ethinyl estradiol-17-sulfate
- IUPAC
- [(8R,9S,13S,14S,17R)-17-ethynyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate
- English name
- ethinyl estradiol-17-sulfate
- Molecular formula
- C20H24O5S
- Molecular weight
- 376.47
Names & synonyms
Ethinylestradiol-17-sulfate75803-36-0SIU5G557TZEthinyl estradiol-17-sulfateEthynyl estradiol 17-sulfateEes-17DTXSID2087321819-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol, 17-(hydrogen sulfate), (17alpha)-RefChem:138403DTXCID80820723CHEMBL1614647UNII-SIU5G557TZ
Show more names
[(8R,9S,13S,14S,17R)-17-ethynyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfateBDBM504202453-Hydroxy-17alpha-19-norpregna-1(10),2,4-trien-20-yn-17-yl hydrogen sulfate19-NORPREGNA-1,3,5(10)-TRIEN-20-YNE-3,17-DIOL, 17-(HYDROGEN SULFATE), (17.ALPHA.)-
Database identifiers
- CAS
75803-36-0- PubChem CID
- 67091
- DTXSID
DTXSID20873218- ChEMBL
CHEMBL1614647- UNII
- SIU5G557TZ
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 92.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 718
Physicochemical properties
- Density
- 1.396 · 1.396±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -3.498 · -3.498±0.18(predicted)
- FDA UNII
- 5 G557TZ · SIU5G557TZ
Chemistry & industry
Suppliers2 total
济南百隆化学有限公司[email protected] · [email protected]
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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