(1S,2R,5R,10S,11S,14R,15R)-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

• ChemBase编号: 159304
• 分子式: C29H48O3
• 平均质量: 444.68962
• 单一同位素质量: 444.3603454
• SMILES: C1[C@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CC[C@@H]1[C@H](C)CCCC(CO)C)C)OC(=O)C
• Canonical SMILES: OCC(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)OC(=O)C)C)C
• InChI: InChI=1S/C29H48O3/c1-19(18-30)7-6-8-20(2)25-11-12-26-24-10-9-22-17-23(32-21(3)31)13-15-28(22,4)27(24)14-16-29(25,26)5/h9,19-20,23-27,30H,6-8,10-18H2,1-5H3/t19?,20-,23-,24+,25-,26+,27+,28+,29-/m1/s1
• InChIKey: JDAZPBATUQHQGW-ZDOQTMCWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5R,10S,11S,14R,15R)-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• IUPAC传统名: (1S,2R,5R,10S,11S,14R,15R)-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• 别名: Cholest-5-ene-3β,26-diol 3-acetate; (3β)-Cholest-5-ene-3,26-diol 3-Acetate; 3-O-Acetyl-26-hydroxy Cholesterol

登记号

• CAS号: 50681-37-3
• PubChem SID: 162253439
• PubChem CID: 71312913

理论计算性质

• Acid pKa: 17.418324
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.1952896
• LogD (pH = 7.4): 6.1952896
• Log P: 6.1952896
• 摩尔折射率: 131.6197 cm^3
• 极化性: 52.377945 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - A178850

Intermediate in the production of cholesterol metabolites.

参考文献

• Shoda, J., et al.: Steroids, 58, 119 (1993)