Basic information
- CAS
138219-86-0- Standard SMILES
C#C[C@]1(OC(=O)CCC(=O)O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C- InChIKey
QAMBZAFJJRRREH-WOLONVGXSA-N- Molecular formula
- C24H28O5
- Average molar mass
- 396.5 g/mol
- Monoisotopic mass
- 396.19367399
Overview
structure given in first source
Names & identifiers
- Preferred name
- Ethinyl estradiol 17-hemisuccinate
- IUPAC
- 4-[[(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]oxy]-4-oxobutanoic acid
- English name
- ethinyl estradiol 17-hemisuccinate
- Molecular formula
- C24H28O5
- Molecular weight
- 396.47612
Names & synonyms
Ethinyl estradiol 17-hemisuccinate138219-86-0RefChem:138402ethynyl estradiol 17 beta-hemisuccinateDTXSID10930021Ethynyl estradiol 17beta-hemisuccinate17beta-Hemisuccinyl-17-ethynylestradiol19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol, 17-(hydrogen butanedioate),(17alpha)-4-{[3-Hydroxy-17alpha-19-norpregna-1(10),2,4-trien-20-yn-17-yl]oxy}-4-oxobutanoic acid4-{[3-Hydroxy-19-norpregna-1(10),2,4-trien-20-yn-17-yl]oxy}-4-oxobutanoic acid19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol, 17-(hydrogen butanedioate), (17α)- (9CI)
Database identifiers
- CAS
138219-86-0- PubChem CID
- 67401
- DTXSID
DTXSID10930021
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 83.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 722
Physicochemical properties
- Boiling point
- 577.8 · 577.8±50.0 °C(Predicted)
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- pka
- 4.4 · 4.40±0.17(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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