(1S,2R,5S,10R,11S,15S)-5-[2-(diethylamino)ethoxy]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-one hydrochloride

• ChemBase编号: 154112
• 分子式: C25H42ClNO2
• 平均质量: 424.05948
• 单一同位素质量: 423.29040727
• SMILES: CCN(CC)CCO[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=O)C)C.Cl
• Canonical SMILES: CCN(CCO[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)C1)C)CC.Cl
• InChI: InChI=1S/C25H41NO2.ClH/c1-5-26(6-2)15-16-28-19-11-13-24(3)18(17-19)7-8-20-21-9-10-23(27)25(21,4)14-12-22(20)24;/h7,19-22H,5-6,8-17H2,1-4H3;1H/t19-,20-,21-,22-,24-,25-;/m0./s1
• InChIKey: GZFYZYBWLCYBMI-MYZJJQSMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5S,10R,11S,15S)-5-[2-(diethylamino)ethoxy]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-one hydrochloride
• IUPAC传统名: (1S,2R,5S,10R,11S,15S)-5-[2-(diethylamino)ethoxy]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-one hydrochloride
• 别名: (3β)-3-[2-(Diethylamino)ethoxy]androst-5-en-17-one hydrochloride; U 18666A

登记号

• CAS号: 3039-71-2
• MDL号: MFCD00210908
• PubChem SID: 24724638; 162248251
• PubChem CID: 9954082

理论计算性质

• Acid pKa: 19.957706
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3775556
• LogD (pH = 7.4): 2.7325518
• Log P: 4.737092
• 摩尔折射率: 116.9264 cm^3
• 极化性: 45.92313 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: soluble10 mg/mL≥
• 外观: white to off-white powder
• 熔点: 195-196.5 °C(lit.)

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: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C25H41NO2·HCl

详细说明

Sigma Aldrich - U3633

Biochem/physiol Actions
Inhibitor of cholesterol synthesis (inhibits desmosterol Δ24-reductase). Weak inhibitor of hedgehog (hh) signaling.