[(3R,7R,8R,9S,13S,14S,17R)-17-Ethynyl-3-hydroxy-7,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate
Grundinformationen
- CAS
144466-05-7- Standard-SMILES
C#C[C@]1(OS(=O)(=O)O)CC[C@H]2[C@@H]3[C@H](C)CC4=C(CC[C@@H](O)C4)[C@H]3CC[C@@]21C- InChIKey
VQVIWQODXFIRSA-CZTKNSHGSA-N- Summenformel
- C21H30O5S
- Durchschnittliche Molmasse
- 394,5 g/mol
- Monoisotopische Masse
- 394,18139506
Namen und Bezeichner
- Bevorzugter Name
- [(3R,7R,8R,9S,13S,14S,17R)-17-Ethynyl-3-hydroxy-7,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate
- IUPAC
- [(3R,7R,8R,9S,13S,14S,17R)-17-ethynyl-3-hydroxy-7,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate
- Englischer Name
- (3α,7α,17α)-7-Methyl-19-norpregn-5(10)-en-20-yne-3,17-diol 17-(Hydrogen Sulfate)
- Summenformel
- C21H30O5S
- Molmasse
- 394.53
Namen und Synonyme
144466-05-7[(3R,7R,8R,9S,13S,14S,17R)-17-Ethynyl-3-hydroxy-7,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfateDTXSID708578463alpha-Hydroxy Tibolone 17-O-Sulfate3alpha-Hydroxy-7alpha-methyl-17alpha-19-norpregn-5(10)-en-20-yn-17-yl hydrogen sulfateVQVIWQODXFIRSA-CZTKNSHGSA-NMethisosildenafil Impurity 383α-Hydroxy Tibolone 17-O-Sulfate(3α,7α,17α)-7-Methyl-19-norpregn-5(10)-en-20-yne-3,17-diol 17-(Hydrogen Sulfate)19-Norpregn-5(10)-en-20-yne-3,17-diol, 7-methyl-, 17-(hydrogen sulfate), (3α,7α,17α)-
Datenbank-Bezeichner
- CAS
144466-05-7- PubChem CID
- 71749376
- DTXSID
DTXSID70857846
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,3
- Polarare Oberfläche (TPSA)
- 92,2 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 27
- Formalladung
- 0
- Komplexität
- 815
Physikochemische Eigenschaften
- Dichte
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- pka
- -3.49 · -3.49±0.18(Predicted)
Chemie und Industrie
Anwendungen
Verwenden3α-Hydroxy Tibolone 17-O-Sulfate is the 17-sulfate conjugate of 3α-Hydroxy Tibolone and a metabolite of Tibolone (T437500), a synthetic steroid used in the treatment of menopausal syndrome.
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