(1S,2R,10R,11S,14R,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

• ChemBase编号: 73248
• 分子式: C21H28O2
• 平均质量: 312.44582
• 单一同位素质量: 312.20893014
• SMILES: C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@](CC2)(O)C#C)C)C
• Canonical SMILES: C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1
• InChIKey: CHNXZKVNWQUJIB-CEGNMAFCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10R,11S,14R,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one; (1S,2R,10R,11S,14R,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC传统名: ethinyl testosterone; (1S,2R,10R,11S,14R,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one; ethisterone
• 别名: 17α-乙炔睾酮; 17β-羟基-4,17α-孕甾烯-20-炔基-3-酮; 4,17α-孕甾烯-17β-醇-20-炔基-3-酮; 炔孕酮; Ethisterone; Ethisterone; 17α-Hydroxypregn-4-en-20-yn-3-one; Ethinone; Gestoral; Lucorteum Oral; Lutocyclol; Nalutoral; Nugestoral; Pranone; Pregnin; Prodoxan; Progestab; Progestoral; Trosinone; Ethnyltestosterone; 17-Ethynyltestosterone; Ethynyltestosterone; Pregneninolone; 17α-Ethynyltestosterone; 17 β-Hydroxy-4,17α-pregnen-20-yn-3-one; (8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one; 17α-Ethynyltestosterone; 17β-Hydroxy-4,17α-pregnen-20-yn-3-one; 4,17α-Pregnen-17β-ol-20-yn-3-one

登记号

• CAS号: 434-03-7
• EC号: 207-096-5
• MDL号: MFCD00003656
• Beilstein号: 1889895
• PubChem SID: 162038168; 24894377; 24869998
• PubChem CID: 5284557
• ATC码: G03DC04
• CHEMBL: 241694
• Chemspider ID: 4447612
• 美国药典/FDA物质标识码: P201BVY1MJ Verifiedfields = changed
• 维基百科标题: Ethisterone

理论计算性质

• Acid pKa: 17.594933
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.517275
• LogD (pH = 7.4): 3.517275
• Log P: 3.517275
• 摩尔折射率: 91.8996 cm^3
• 极化性: 35.84699 Å^3
• 极化表面积: 37.3 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; DMSO
• 外观: Off-White Solid
• 熔点: 263-269 °C(lit.); 272-275°C

安全信息

• 保存条件: -20°C; -20°C Freezer; Room Temperature (15-30°C)
• RTECS编号: TU5570250
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 61
• 安全公开号: 53-45
• GHS危险品标识: GHS08
• GHS警示词: Danger
• GHS危险声明: H360
• GHS警示性声明: P201-P308 + P313
• 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

药理学性质

• 作用靶点: Estrogen receptor
• 生物活性机理: Progestogen

产品相关信息

• 纯度: ≥99% (HPLC)
• 级别: VETRANAL™, analytical standard
• 成盐信息: Free Base
• 应用领域: Orally effective progestational steroid, about one-third the activity of progesterone by subcutaneous route but more active orally
• Empirical Formula (Hill Notation): C21H28O2

详细说明

MP Biomedicals - 05213985

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02157955

Crystalline

Selleck Chemicals - S2611

Biological Activity:

Sigma Aldrich - E1001

包装
25, 100 g in glass bottle

Sigma Aldrich - 46272

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - E890445

Synthetic progestogen; metabolite of Danazol; intermediate in the synthesis of Spironolactone.

参考文献

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