1-[(1S,2R,5S,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl](1,2-13C2)ethan-1-one

• ChemBase编号: 144410
• 分子式: C21H32O2
• 平均质量: 318.46288968
• 单一同位素质量: 318.24693994
• SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[13C](=O)[13CH3])CC=C1[C@@]3(CC[C@@H](C1)O)C
• Canonical SMILES: O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[13C](=O)[13CH3])C)C1)C
• InChI: InChI=1S/C21H32O2/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/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1/i1+1,13+1
• InChIKey: ORNBQBCIOKFOEO-YYIVFZRDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,2R,5S,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl](1,2-^1^3C₂)ethan-1-one
• IUPAC传统名: 1-[(1S,2R,5S,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl](1,2-^1^3C₂)ethanone
• 别名: 3β-Hydroxy-5-pregnen-20-one-20,21-13C2-16,16-d2; Pregnenolone-20,21-13C2-16,16-d2

登记号

• MDL号: MFCD19105634
• PubChem SID: 162238625
• PubChem CID: 71311081

理论计算性质

• Acid pKa: 18.20429
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5813584
• LogD (pH = 7.4): 3.5813584
• Log P: 3.5813584
• 摩尔折射率: 93.7567 cm^3
• 极化性: 36.94731 Å^3
• 极化表面积: 37.3 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

• 质量偏移: M+4

安全信息

• 德国WGK号: 3
• 保存温度: -20°C

产品相关信息

• 纯度: 98% (CP)
• 同位素纯度: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 320.42 by atom % calculation
• Empirical Formula (Hill Notation): 13C2C19D2H30O2

详细说明

Sigma Aldrich - 739545

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.