sodium (2R,5R,10R,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl sulfate

• ChemBase ID: 177820
• Molecular Formular: C19H27NaO5S
• Molecular Mass: 390.46945
• Monoisotopic Mass: 390.14768925
• SMILES: C1[C@H](CC2=CC[C@@H]3C([C@]2(C1)C)CC[C@]1(C3CCC1=O)C)OS(=O)(=O)[O-].[Na+]
• Canonical SMILES: O=C1CCC2[C@]1(C)CCC1[C@H]2CC=C2[C@]1(C)CC[C@H](C2)OS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C19H28O5S.Na/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18;/h3,13-16H,4-11H2,1-2H3,(H,21,22,23);/q;+1/p-1/t13-,14+,15?,16?,18+,19+;/m1./s1
• InChIKey: GFJWACFSUSFUOG-FLDGUJKISA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2R,5R,10R,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl sulfate
• IUPAC Traditional name: sodium (2R,5R,10R,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl sulfate
• Synonyms: Sodium Dehydroepiandrosterone-3-sulfate; Dehydroepiandrosterone-3-sulfate Sodium Salt; Sodium Prasterone Sulfate

Database IDs

• CAS Number: 1099-87-2
• PubChem SID: 164233730
• PubChem CID: 71752217

CALCULATED PROPERTIES

• Acid pKa: -1.3632755
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0403061
• LogD (pH = 7.4): 1.0402923
• Log P: 3.4166908
• Molar Refractivity: 93.529 cm^3
• Polarizability: 37.88267 Å^3
• Polar Surface Area: 83.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 160-163°C (dec.)

Safety Information

• Storage Condition: Controlled Substance, -20°C Freezer

DETAILS

Toronto Research Chemicals - S673250

An active agent in the preparation of a pharmaceutical for the treatment of asthma or other respiratory diseases.