(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-(2H3)methyl(6,7,7,7-2H4)heptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-ol

• ChemBase编号: 135525
• 分子式: C27H46O
• 平均质量: 386.65354
• 单一同位素质量: 386.35486609
• SMILES: CC(CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC=C2[C@@]1(CC[C@@H](C2)O)C)C)C
• 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)O)C)C
• InChI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
• InChIKey: HVYWMOMLDIMFJA-DPAQBDIFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-(^2H₃)methyl(6,7,7,7-^2H₄)heptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-ol
• IUPAC传统名: cholesterol(d7)
• 别名: 胆固醇-25,26,26,26,27,27,27-d7; Cholesterol-25,26,26,26,27,27,27-d7; Cholesterol-25,26,26,26,27,27,27-d7; (3β)-Cholest-5-en-3-ol-d7; (-)-Cholesterol-d7; 3β-Hydroxycholest-5-ene-d7; 5:6-Cholesten-3β-ol-d7; Cholest-5-en-3β-ol-d7; Cholesterin-d7; Cholesteryl-d7 Αlcohol-d7; Dythol-d7; Lidinit-d7; Lidinite-d7; NSC 8798-d7; Provitamin D-d7; 5-Cholesten-3β-ol-d7; Cholesterol-d7

登记号

• CAS号: 83199-47-7
• MDL号: MFCD00209700
• PubChem SID: 162229799
• PubChem CID: 5314029

理论计算性质

• Acid pKa: 18.20429
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 7.112889
• LogD (pH = 7.4): 7.112889
• Log P: 7.112889
• 摩尔折射率: 120.6165 cm^3
• 极化性: 47.977962 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White to Off-White Solid
• 熔点: 141-143°C; 147-149 °C

安全信息

• 保存条件: Refrigerator
• 德国WGK号: 3

产品相关信息

• 纯度: 98% (CP)
• 同位素纯度: 99 atom % D
• Mol. Weight: mol wt 393.63 (atom % calculation)
• Empirical Formula (Hill Notation): C27D7H39O

详细说明

Toronto Research Chemicals - C432503

Labelled Cholesterol (C432501). Cholesterol is the principal sterol of the higher animals. Cholesterol was found in all body tissues, especial in the brain, spinal cord, and in animal fats or oils. Cholesterol is the main constituent of gallstones.

参考文献

• Rosin, Z., et al.: Physiol. Chem., 124, 282 (1923)
• Schoenheimer, et al.: J. Biol. Chem., 105, 355 (1923)
• Gemant, et al.: Life Sci., 1, 233 (1923)
• Johnson, K., et al.: 4, 457 (1923)