(1S,2R,10S,11S,14S,15S)-4-[(1-13C)acetyl]-2,15-dimethyl-5-oxo-6-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl benzoate

• ChemBase编号: 159163
• 分子式: C27H32O5
• 平均质量: 437.53263484
• 单一同位素质量: 437.22832896
• SMILES: C1(C(=O)OC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CC[C@@H]1OC(=O)c1ccccc1)C)[13C](=O)C
• Canonical SMILES: C[13C](=O)C1C[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2OC(=O)c2ccccc2)C)OC1=O
• InChI: InChI=1S/C27H32O5/c1-16(28)19-15-27(3)21-13-14-26(2)20(18(21)9-11-23(27)32-25(19)30)10-12-22(26)31-24(29)17-7-5-4-6-8-17/h4-8,11,18-22H,9-10,12-15H2,1-3H3/t18-,19?,20-,21-,22-,26-,27+/m0/s1/i16+1
• InChIKey: RNQBMXCMFMAZMY-SNAKGNOZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10S,11S,14S,15S)-4-[(1-^1^3C)acetyl]-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)-4-[(1-^1^3C)acetyl]-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)-3-(Acetyl-13C)-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)-2-(Acetyl-13C)-17-(benzoyloxy)-4-oxaandrost-5-en-3-one

登记号

• PubChem SID: 162253298
• PubChem CID: 71312834

理论计算性质

• Acid pKa: 8.781358
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.341056
• LogD (pH = 7.4): 5.323742
• Log P: 5.1079483
• 摩尔折射率: 121.0622 cm^3
• 极化性: 47.422966 Å^3
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

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

安全信息

• 保存条件: Refrigerator