sodium (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl sulfate

• ChemBase编号: 132556
• 分子式: C27H45NaO4S
• 平均质量: 488.69857
• 单一同位素质量: 488.2936252
• SMILES: C[C@H](CCCC(C)C)[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(CCC[C@H]([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-])C)C.[Na+]
• InChI: InChI=1S/C27H46O4S.Na/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5;/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30);/q;+1/p-1/t19-,21+,22+,23-,24+,25+,26+,27-;/m1./s1
• InChIKey: LMPVQXVJTZWENW-KPNWGBFJSA-M

名称和登记号

名称

• IUPAC标准名: sodium (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[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,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl sulfate
• 别名: 5-Cholesten-3β-ol sulfate sodium salt; Cholesterol 3-sulfate sodium salt; Cholesteryl sodium sulfate; Cholesteryl sulfate sodium salt; Sodium cholesteryl sulfate

登记号

• CAS号: 2864-50-8
• MDL号: MFCD00079091
• Beilstein号: 3899884
• PubChem SID: 162226833; 24893166; 24856334
• PubChem CID: 23679068

理论计算性质

• Acid pKa: -1.3632758
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.79149
• LogD (pH = 7.4): 4.7914762
• Log P: 7.167875
• 摩尔折射率: 129.4866 cm^3
• 极化性: 52.49241 Å^3
• 极化表面积: 66.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

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
• 保存温度: -20°C; 2-8°C

产品相关信息

• 纯度: ≥98.0% (TLC)
• 级别: purum
• 简要说明: anionic
• 杂质: ~5% water
• Empirical Formula (Hill Notation): C27H45NaO4S