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

• ChemBase编号: 170352
• 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)CO)CC[C@]1([C@H]3CCC1[C@@H](CCCC(C)C)C)C)OC(=O)C
• Canonical SMILES: OC[C@]12CC[C@H](CC1=CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2[C@@H](CCCC(C)C)C)C)OC(=O)C
• InChI: InChI=1S/C29H48O3/c1-19(2)7-6-8-20(3)25-11-12-26-24-10-9-22-17-23(32-21(4)31)13-16-29(22,18-30)27(24)14-15-28(25,26)5/h9,19-20,23-27,30H,6-8,10-18H2,1-5H3/t20-,23-,24+,25?,26+,27+,28-,29-/m1/s1
• InChIKey: ZUYKAEVLUWUNMD-FXDZCWCKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,5R,10S,11S,15R)-2-(hydroxymethyl)-15-methyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• IUPAC传统名: (1S,2S,5R,10S,11S,15R)-2-(hydroxymethyl)-15-methyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• 别名: (3β)-Cholest-5-ene-3,19-diol 3-Acetate; 3β-Acetoxycholest-5-en-19-ol; 19-Hydroxycholesterol 3-Acetate; 19-Hydroxycholesterol Acetate; NSC 123342; 19-Hydroxy Cholesteryl 3-Acetate

登记号

• CAS号: 750-59-4
• PubChem SID: 164226262
• PubChem CID: 71748937

理论计算性质

• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 19.126312
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.273243
• LogD (pH = 7.4): 6.2732434
• Log P: 6.2732434
• 摩尔折射率: 131.5427 cm^3
• 极化性: 52.377945 Å^3
• 极化表面积: 46.53 Å^2

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White Solid
• 熔点: 121-123°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - H918070

A C-19 functionalized cholesterol derivative and popular substrate for steroid biotransformations.

参考文献

• Mathai, M., et al.: Steroids, 59, 244 (1994)
• Madyastha, K., et al.: App. Environ. Microbiol., 60, 1500 (1994)