(1S,2R,10R,11S,14R,15S)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl acetate

• ChemBase编号: 119265
• 分子式: C23H32O4
• 平均质量: 372.49778
• 单一同位素质量: 372.2300595
• SMILES: [C@]12([C@@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)(OC(=O)C)C(=O)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C
• InChI: InChI=1S/C23H32O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h13,18-20H,5-12H2,1-4H3/t18-,19+,20+,21+,22+,23+/m1/s1
• InChIKey: VTHUYJIXSMGYOQ-KOORYGTMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10R,11S,14R,15S)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate
• IUPAC传统名: (1S,2R,10R,11S,14R,15S)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate
• 别名: (8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate; 17α-Acetoxy-4-pregnene-3,20-dione; 17α-Acetoxyprogesterone; 17α-Hydroxy-4-pregnene-3,20-dione 17-acetate; 4-Pregnen-17α-ol-3,20-dione acetate; 17α-Hydroxyprogesterone 17-acetate; 17-(Acetyloxy)pregn-4-ene-3,20-dione; 17-Hydroxypregn-4-ene-3,20-dione Acetate; 17-(Acetyloxy)progesterone; 17-Acetoxypregn-4-ene-3,20-dione; 17-Acetoxy-progesterone; 17-Hydroxyprogesterone Acetate; 17α-Acetoxypregn-4-ene-3,20-dione; Hydroxyprogesterone Acetate; NSC 12191; U 5533; Progesterone Acetate

登记号

• CAS号: 302-23-8
• EC号: 206-119-6
• MDL号: MFCD00021156
• Beilstein号: 2227870
• PubChem SID: 162103182; 24890745
• PubChem CID: 10156152

理论计算性质

• Acid pKa: 17.806417
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8423047
• LogD (pH = 7.4): 3.8423047
• Log P: 3.8423047
• 摩尔折射率: 103.2568 cm^3
• 极化性: 40.84742 Å^3
• 极化表面积: 60.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White Solid
• 熔点: 240-245°C

安全信息

• 保存条件: Refrigerator
• RTECS编号: TU5074000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 40-48
• 安全公开号: 22-24/25-45
• GHS危险品标识: GHS08
• GHS警示词: Warning
• GHS危险声明: H351
• GHS警示性声明: P281
• 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

详细说明

Toronto Research Chemicals - P755910

An impurity in steroid drug Megestrol acetate (M208050).

参考文献

• Liang, T., et al.: J. Biol. Chem., 259, 734 (1984)
• Perez-Ornelas, V., et al.: Steroids, 70, 217 (1984)