Fulvestrant 3-Sulfate Sodium Salt
Basic information
- CAS
403656-83-7- Standard SMILES
C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)[O-])cc4C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O.[Na+]- InChIKey
VASLFPWNDJLPFT-QPCOUQCRSA-M- Molecular formula
- C32H46F5NaO6S2
- Average molar mass
- 708.8 g/mol
- Monoisotopic mass
- 708.25536662
Names & identifiers
- Preferred name
- Fulvestrant 3-Sulfate Sodium Salt
- IUPAC
- sodium [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfate
- English name
- Fulvestrant 3-Sulfate Sodium Salt
- Molecular formula
- C32H47F5O6S2.Na
- Molecular weight
- 709.83
Names & synonyms
Fulvestrant 3-Sulfate Sodium Salt403656-83-7sodium;[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfateVASLFPWNDJLPFT-QPCOUQCRSA-M(7a,17ss)- 7-[9-[(4,4,5,5,5-Pentafluoropentyl)sulfinyl]nonyl]estra-1,3,5(10)-triene- 3,17-diol 3-(Hydrogen Sulfate) Monosodium Salt;DTXSID70635787PUBCHEM_23716607Sodium 17beta-hydroxy-7alpha-[9-(4,4,5,5,5-pentafluoropentane-1-sulfinyl)nonyl]estra-1,3,5(10)-trien-3-yl sulfate(7α,17β)- 7-[9-[(4,4,5,5,5-Pentafluoropentyl)sulfinyl]nonyl]estra-1,3,5(10)-triene- 3,17-diol 3-(Hydrogen Sulfate) MonosodiuM SaltSodium (7R,8R,9S,13S,14S,17S)-13-methyl-7-(9-((4,4,5,5,5-pentafluoropentyl)sulfinyl)nonyl)-3-(sulfooxy)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-olate
Database identifiers
- CAS
403656-83-7- PubChem CID
- 23716607
- DTXSID
Properties
Computed structural properties
- Topological polar surface area
- 131 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 16
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,090
Physicochemical properties
- Melting point
- 130 °C · >130°C (dec.)
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- color
- White to Off-White
- FDA UNII
- 34 L4WA5M · WJ34L4WA5M
Chemistry & industry
Applications
UsesA metabolite of Fulvestrant (F862500).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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