(1S,2R,10S,11S,14S,15S)-14-(2H3)acetyl-2,15-dimethyl(4,4,6,8,8,14-2H6)tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase编号: 135576
• 分子式: C21H30O2
• 平均质量: 314.4617
• 单一同位素质量: 314.2245802
• SMILES: C1=C2[C@](CCC1=O)([C@H]1CC[C@]3([C@H]([C@@H]1CC2)CC[C@@H]3C(=O)C)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
• InChI: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
• InChIKey: RJKFOVLPORLFTN-LEKSSAKUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10S,11S,14S,15S)-14-(^2H₃)acetyl-2,15-dimethyl(4,4,6,8,8,14-^2H₆)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC传统名: (1S,2R,10S,11S,14S,15S)-14-(^2H₃)acetyl-2,15-dimethyl(4,4,6,8,8,14-^2H₆)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• 别名: 孕酮-2,2,4,6,6,17α,21,21,21-d9; Progesterone-2,2,4,6,6,17α,21,21,21-d9; Pregn-4-ene-3,20-dione-d9; Δ4-Pregnene-3,20-dione-d9; Agolutin-d9; Bio-luton-d9; CIDR-d9; Corlutin-d9; Corlutina-d9; Corluvite-d9; Gestone-d9; Progestan-d9; Progestasert-d9; Progestogel-d9; Progesterone-2,2,4,6,6,17a,21,21,21-d9; Progesterone-d9

登记号

• MDL号: MFCD01317491
• PubChem SID: 162229850
• PubChem CID: 71309321

理论计算性质

• Acid pKa: 18.916313
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1486044
• LogD (pH = 7.4): 4.1486044
• Log P: 4.1486044
• 摩尔折射率: 92.7053 cm^3
• 极化性: 36.39888 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform
• 外观: White to Off-White Solid
• 熔点: 120-122°C; 128-132 °C
• 质量偏移: M+9

安全信息

• 保存条件: -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: 40
• 安全公开号: 36/37
• 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

产品相关信息

• 纯度: 98% (CP)
• 同位素纯度: 98 atom % D
• Empirical Formula (Hill Notation): C21D9H21O2

详细说明

Sigma Aldrich - 672904

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - P755902

Sterid hormone produced by the corpus luteum. Induces maturation and secretory activity of the uterine endothelium; suppresses ovulation. Progesterone is implicated in the etiology of breast cancer.

参考文献

• Anderson, E., et al.: Breast Cancer Res., 4, 197 (2002)
• Lanari, C., et al.: Breast Cancer Res., 4, 240 (2002)
• Albrecht, E.D., et al.: Front. Biosci., 8, 416 (2002)
• Qiu, M., et al.: J. Steroid Biochem. Mol. Biol., 85, 147 (2002)