(1S,2S,7R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadecan-5-one

• ChemBase编号: 167793
• 分子式: C27H46O3
• 平均质量: 418.65234
• 单一同位素质量: 418.34469533
• SMILES: C1C(=O)C[C@@H]2[C@](C1)([C@@H]1[C@@H]([C@@H](C2)O)[C@H]2[C@]([C@H](C1)O)([C@H](CC2)[C@@H](CCCC(C)C)C)C)C
• Canonical SMILES: CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CCC(=O)C2)C)C
• InChI: InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
• InChIKey: HHVQPBXBALLUDF-QORHGLQKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,7R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one
• IUPAC传统名: (1S,2S,7R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one
• 别名: (5β,7α,12α)-7,12-Dihydroxy-cholestan-3-one; 7α,12α-Dihydroxy-5β-cholestan-3-one

登记号

• CAS号: 547-97-7
• PubChem SID: 162261926
• PubChem CID: 5284271

理论计算性质

• Acid pKa: 19.986677
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.1863933
• LogD (pH = 7.4): 5.1863933
• Log P: 5.1863933
• 摩尔折射率: 121.8464 cm^3
• 极化性: 48.85596 Å^3
• 极化表面积: 57.53 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; Dichloromethane; DMSO; Methanol
• 外观: White Solid
• 熔点: 202-205°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D452410

Substrate for 3α-Hydroxysteroid Dehydrogenase in primary bile acid biosynthesis.

参考文献

• Aringer, L., et al.: J. Lip. Res., 16, 426 (1965)
• Berseus, O., et al.: J. Biol. Chem., 240, 2396 (1965)
• Berseus, O., et al.: Eur. J. Biochem., 2, 503 (1965)