(1S,2R,10R,11S,12S,14S,15S)-12,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase编号: 153432
• 分子式: C19H28O3
• 平均质量: 304.42382
• 单一同位素质量: 304.20384476
• SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@H](C[C@@H]2O)O)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@@H](O)C[C@@H]2O)C)C
• InChI: InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)16(22)10-15(21)17(13)19/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14+,15+,16+,17-,18+,19-/m1/s1
• InChIKey: KYGUQDTWUBBBSD-MJVYMRHDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10R,11S,12S,14S,15S)-12,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC传统名: 15-hydroxytestosterone
• 别名: (15α,17β)-15,17-Dihydroxyandrost-4-en-3-one; NSC 60794; 15α-Hydroxy Testosterone; 4-Androstene-15α,17β-diol-3-one; 15α-Hydroxytestosterone

登记号

• CAS号: 2226-70-2
• MDL号: MFCD00214301
• PubChem SID: 162247571
• PubChem CID: 247021

理论计算性质

• Acid pKa: 14.409808
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9838645
• LogD (pH = 7.4): 1.9838644
• Log P: 1.9838645
• 摩尔折射率: 85.9787 cm^3
• 极化性: 33.878315 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Off-White SOlid
• 熔点: 195-197°C

安全信息

• 保存条件: Controlled Substance, -20°C Freezer
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 63-20/21/22-40
• 安全公开号: 22-36
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Warning
• GHS危险声明: H302-H312-H332-H351-H361
• GHS警示性声明: P280
• 个人保护装置: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• 毒品管制信息: USDEA Schedule III; Home Office Schedule 4.2; regulated under CDSA - not available from Sigma-Aldrich Canada
• 保存温度: 2-8°C

产品相关信息

• Empirical Formula (Hill Notation): C19H28O3

详细说明

Toronto Research Chemicals - H956765

A metabolite of Testosterone (T155000).

参考文献

• Elsdale, T., et al.: J. Cell Biol., 54, 626 (1972)
• Hoogenboom, L., et al.: Xenobiotica, 19, 1207 (1972)
• Wilkening, S., et al.: Drug Metab. Dispos., 31, 1035 (1972)