sodium (1S,2R,5S,10R,11S,14S,15S)-14-[(1,2-13C2)acetyl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl sulfate

• ChemBase编号: 136331
• 分子式: C21H31NaO5S
• 平均质量: 420.50791968
• 单一同位素质量: 420.18569905
• SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[13C](=O)[13CH3])CC=C1[C@@]3(CC[C@@H](C1)OS(=O)(=O)[O-])C.[Na+]
• Canonical SMILES: [13CH3][13C](=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);/q;+1/p-1/t15-,16-,17+,18-,19-,20-,21+;/m0./s1/i1+1,13+1
• InChIKey: QQVJEIZJHDPTSH-IGMBMRLASA-M

名称和登记号

名称

• IUPAC标准名: sodium (1S,2R,5S,10R,11S,14S,15S)-14-[(1,2-^1^3C₂)acetyl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl sulfate
• IUPAC传统名: sodium (1S,2R,5S,10R,11S,14S,15S)-14-[(1,2-^1^3C₂)acetyl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl sulfate
• 别名: 3β-Hydroxy-5-pregnen-20-one 3-sulfate-20,21-13C2-16,16-d2; 5-Pregnen-3β-ol-20-one sulfate-20,21-13C2-16,16-d2; Pregnenolone-20,21-13C2-16,16-d2 sulfate sodium salt

登记号

• MDL号: MFCD19686960
• PubChem SID: 162230601
• PubChem CID: 71309733

理论计算性质

• Acid pKa: -1.3632754
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2599596
• LogD (pH = 7.4): 1.2599456
• Log P: 3.6363442
• 摩尔折射率: 102.6268 cm^3
• 极化性: 41.550674 Å^3
• 极化表面积: 83.5 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

• 熔点: 192 °C(lit.)
• 质量偏移: M+4

安全信息

• 德国WGK号: 3
• 保存温度: -20°C

产品相关信息

• 纯度: 98% (CP)
• 同位素纯度: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 422.46 by atom % calculation
• Empirical Formula (Hill Notation): 13C2C19D2H29NaO5S

详细说明

Sigma Aldrich - 740985

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.