sodium dihydrate (1S,2R,5S,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl sulfate

• ChemBase ID: 131470
• Molecular Formular: C19H31NaO7S
• Molecular Mass: 426.50001
• Monoisotopic Mass: 426.16881861
• SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C1[C@@]3(CC[C@@H](C1)OS(=O)(=O)[O-])C.O.O.[Na+]
• Canonical SMILES: O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)[O-].O.O.[Na+]
• InChI: InChI=1S/C19H28O5S.Na.2H2O/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);;2*1H2/q;+1;;/p-1/t13-,14-,15-,16-,18-,19-;;;/m0.../s1
• InChIKey: NLNMKDUYGPNWAO-OXNWJOIVSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium dihydrate (1S,2R,5S,10R,11S,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 dihydrate dehydroepiandrosterone sulfate
• Synonyms: Prasterone sulfate sodium salt dihydrate; Sodium dehydroepiandrosterone sulfate; Dehydroisoandrosterone 3-sulfate sodium salt dihydrate; 5-Androsten-3β-ol-17-one sulfate sodium salt dihydrate; 5-Androsten-3β-ol-17-one sulfate 钠盐 二水合物; Prasterone sulfate 钠盐 二水合物

Database IDs

• CAS Number: 78590-17-7
• EC Number: 214-152-2
• MDL Number: MFCD11045975
• PubChem SID: 162225748; 24857191; 24278373
• PubChem CID: 23694217

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: methanol: soluble, clear to hazy
• Apperance: white to off-white powder
• Melting Point: 148-149 °C (dec.)(lit.)
• Optical Rotation: [α]20/D +10.5°, c = 4 in methanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Drug Control: Home Office Schedule 4.2regulated under CDSA - not available from Sigma-Aldrich Canada; regulated under CDSA - not available from Sigma-Aldrich Canada

Pharmacology Properties

• Gene Information: human ... GABRA1(2554), GABRA2(2555), GABRA3(2556), GABRA4(2557), GABRA5(2558), GABRA6(2559), GABRB1(2560), GABRB2(2561), GABRB3(2562)

Product Information

• Purity: ≥98%; 98%
• Empirical Formula (Hill Notation): C19H27NaO5S · 2H2O

DETAILS

Sigma Aldrich - D5297

Biochem/physiol Actions
Dehydroisoandrosterone 3-sulfate sodium salt dihydrate is a negative allosteric modulator of GABAA receptors.
包装
1, 10 g in poly bottle
250 mg in poly bottle

Sigma Aldrich - 285498

Biochem/physiol Actions
Dehydroisoandrosterone 3-sulfate sodium salt dihydrate is a negative allosteric modulator of GABAA receptors.
Packaging
1 g in glass bottle