[(1S,2R,5S,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl]oxidanesulfonic acid sodium

• ChemBase编号: 133325
• 分子式: C21H32NaO5S
• 平均质量: 419.53055
• 单一同位素质量: 419.18681441
• SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC=C2[C@@]1(CC[C@@H](C2)OS(=O)(=O)O)C)C.[Na]
• Canonical SMILES: CC(=O)[C@H]1CC[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.[Na]
• InChI: InChI=1S/C21H32O5S.Na/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3;/h4,15-19H,5-12H2,1-3H3,(H,23,24,25);/t15-,16-,17+,18-,19-,20-,21+;/m0./s1
• InChIKey: DUBUGTJRMPFLOO-UTNKIXDHSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,2R,5S,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]oxidanesulfonic acid sodium
• IUPAC传统名: pregnenolone sulfate sodium
• 别名: 3β-Hydroxy-5-pregnen-20-one 3-sulfate; 3-Hydroxypregn-5-en-20-one sulfate; 5-Pregnen-3β-ol-20-one sulfate; Pregnenolone sulfate sodium salt

登记号

• MDL号: MFCD00056177
• PubChem SID: 24278112; 162227602
• PubChem CID: 16219827

理论计算性质

• Acid pKa: -1.3632754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2599596
• LogD (pH = 7.4): 1.2599456
• Log P: 3.6363442
• 摩尔折射率: 103.7485 cm^3
• 极化性: 41.663044 Å^3
• 极化表面积: 80.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: 45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: soluble2 mg/mL; methanol and water: soluble1.93 mg/mL
• 熔点: 192 °C(lit.)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 相关基因信息: human ... GABRA1(2554), GABRA2(2555), GABRA3(2556), GABRA4(2557), GABRA5(2558), GABRA6(2559), GABRB1(2560), GABRB2(2561), GABRB3(2562)

详细说明

Sigma Aldrich - P162

Biochem/physiol Actions
Neurosteroid that antagonizes the GABAA receptor chloride channel.