Basic information
- CAS
24560-70-1- Standard SMILES
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OS(=O)(=O)O)ccc4[C@H]3CC[C@@]21C- InChIKey
WLGIWVFFGMPRLM-SLHNCBLASA-N- Molecular formula
- C20H24O5S
- Average molar mass
- 376.5 g/mol
- Monoisotopic mass
- 376.13444504
Overview
17alpha-ethynylestradiol 3-sulfate is a steroid sulfate that is 17alpha-ethynylestradiol in which the phenolic hydrogen at position 3 has been replaced by a sulfo group. It has a role as an antineoplastic agent and an estrogen. It is a steroid sulfate and a 17beta-hydroxy steroid. It is functionally related to a 17alpha-ethynylestradiol. It is a conjugate acid of a 17alpha-ethynylestradiol 3-sulfate(1-).
Names & identifiers
- Preferred name
- Ethynylestradiol 3-sulfate
- IUPAC
- [(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
- English name
- Ethynylestradiol-3-sulfate
- Molecular formula
- C20H24O5S
- Molecular weight
- 376.47
Names & synonyms
Ethinylestradiol-3-sulfate24560-70-1Ethynylestradiol sulphateethynylestradiol 3-sulfateEthynylestradiol-3-sulfate67P0FM71OZCHEBI:136600DTXSID8087321917alpha-ethynylestradiol 3-sulfate19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol, 3-(hydrogen sulfate), (17alpha)-RefChem:921326DTXCID40820724
Show more names
Estradiol Impurity 517a-Ethynylestradiol 3-Sulfate17α-Ethynylestradiol 3-SulfateEthynyl Estradiol 3-Sulfate SodiuM Salt1, 3, 5(10)-ESTRATRIEN-17α-ETHYNYL-3, 17β-DIOL 3-SULPHATE SODIUM SALT(17α)-19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol 3-(Hydrogen Sulfate)
Ethinyl estradiol sulfonate[(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfateEthynylestradiol SulfateUNII-67P0FM71OZ17-alpha-Ethynyl Estradiol-3-SulfateSCHEMBL349803orb313694817alpha-ethynylestradiol sulfate
Properties
Computed structural properties
- XLogP
- 3.1
- 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
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section201.1 Ų [M-H]-
Physicochemical properties
- Melting point
- 130 · 130-132°C
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- DMSO (Slightly), Methanol (Slightly), Water (Slightly)
- form
- Solid
- pka
- -3.82 · -3.82±0.18(Predicted)
- color
- White to Pale Orange
- Stability
- Hygroscopic
- FDA UNII
- 67 P0FM71OZ · 67P0FM71OZ
- EPA Substance Registry System
- 19 · 19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol, 3-(hydrogen sulfate), (17?)- (24560-70-1)
Chemistry & industry
Applications
UsesA metabolite of Ethynylestradiol
Suppliers18 total
济南百隆化学有限公司[email protected] · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
湖北瑞玛标物科技有限公司15787879035 15787875101 · [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]
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]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
TLC梯尔希（南京）药物研发有限公司18012923235 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
Standardpharm Co. Ltd.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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