(1S,2R,10S,11S,14S,15S)-2,15-dimethyl-5-oxo-6-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl benzoate

• ChemBase编号: 161842
• 分子式: C25H30O4
• 平均质量: 394.5033
• 单一同位素质量: 394.21440944
• SMILES: C1C(=O)OC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CC[C@@H]1OC(=O)c1ccccc1)C
• Canonical SMILES: O=C1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2OC(=O)c2ccccc2)C)O1)C
• InChI: InChI=1S/C25H30O4/c1-24-14-12-19-17(8-10-20-25(19,2)15-13-22(26)28-20)18(24)9-11-21(24)29-23(27)16-6-4-3-5-7-16/h3-7,10,17-19,21H,8-9,11-15H2,1-2H3/t17-,18-,19-,21-,24-,25+/m0/s1
• InChIKey: ITVCSVFIMJJFFZ-ROECFKKCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10S,11S,14S,15S)-2,15-dimethyl-5-oxo-6-oxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl benzoate
• IUPAC传统名: (1S,2R,10S,11S,14S,15S)-2,15-dimethyl-5-oxo-6-oxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl benzoate
• 别名: (4aR,4bS,6aS,7S,9aS,9bS)-7-(Benzoyloxy)-4,4a,4b,5,6,6a,7,8,9,9a,9b,10-dodecahydro-4a,6a-dimethyl-cyclopenta[5,6]naphtho[2,1-b]pyran-2(3H)-one; (17β)-17-(Benzoyloxy)-4-oxaandrost-5-en-3-one

登记号

• CAS号: 71996-13-9
• PubChem SID: 162255977
• PubChem CID: 71313901

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.0436435
• LogD (pH = 7.4): 5.0436435
• Log P: 5.0436435
• 摩尔折射率: 111.2194 cm^3
• 极化性: 43.662254 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Ethyl Acetate
• 外观: White Solid

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - B287480

Testosterone derivative.