(1S,2R,10S,11S,14S,15S,17S)-14,17-dihydroxy-2,8,15-trimethyl-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.02,7.011,15]heptadeca-3,6,8-trien-5-one

• ChemBase编号: 153246
• 分子式: C23H28O3
• 平均质量: 352.46662
• 单一同位素质量: 352.20384476
• SMILES: CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]1[C@H]2C=C(C2=CC(=O)C=C[C@]12C)C)O)C)O
• Canonical SMILES: CC#C[C@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C=C(C2=CC(=O)C=C[C@]12C)C
• InChI: InChI=1S/C23H28O3/c1-5-8-23(26)10-7-17-16-11-14(2)18-12-15(24)6-9-21(18,3)20(16)19(25)13-22(17,23)4/h6,9,11-12,16-17,19-20,25-26H,7,10,13H2,1-4H3/t16-,17-,19-,20+,21-,22-,23-/m0/s1
• InChIKey: UFZKDKHLKHEFGA-ZFTCBNFESA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10S,11S,14S,15S,17S)-14,17-dihydroxy-2,8,15-trimethyl-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6,8-trien-5-one
• IUPAC传统名: (1S,2R,10S,11S,14S,15S,17S)-14,17-dihydroxy-2,8,15-trimethyl-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6,8-trien-5-one
• 别名: (11β,17β)-11,17-Dihydroxy-6-methyl-17-(1-propynyl)-androsta-1,4,6-trien-3-one; RU 28362

登记号

• CAS号: 74915-64-3
• MDL号: MFCD03703410
• PubChem SID: 162247385; 24724589
• PubChem CID: 123790

理论计算性质

• Acid pKa: 12.858536
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9242034
• LogD (pH = 7.4): 2.924202
• Log P: 2.9242034
• 摩尔折射率: 105.4848 cm^3
• 极化性: 39.66486 Å^3
• 极化表面积: 57.53 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: DMSO: soluble33 mg/mL
• 外观: solid

安全信息

• 德国WGK号: 1
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: rat ... Nr3c1(24413)

产品相关信息

• 纯度: ≥98% (HPLC)
• 杂质: 1.25 mol/mol Ethanol
• Empirical Formula (Hill Notation): C23H28O3

详细说明

Sigma Aldrich - R2778

Biochem/physiol Actions
Glucocorticoid receptor agonist.