(1S,2R,10R,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl(4,4,6,8,8-2H5)tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase编号: 142496
• 分子式: C21H30O4
• 平均质量: 346.4605
• 单一同位素质量: 346.21440944
• SMILES: C1=C2[C@](CCC1=O)([C@H]1CC[C@]3([C@H]([C@@H]1CC2)CC[C@@]3(C(=O)CO)O)C)C
• Canonical SMILES: OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1
• InChIKey: WHBHBVVOGNECLV-OBQKJFGGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10R,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl(4,4,6,8,8-^2H₅)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC传统名: (1S,2R,10R,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl(4,4,6,8,8-^2H₅)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• 别名: 17α,21-二羟基孕酮-2,2,4,6,6-d5; 17-羟基-去氧皮甾酮-2,2,4,6,6-d5; Reichstein 底物 S (2,2,4,6,6-d5); 可托多松-2,2,4,6,6-d5; 脱氧可的松-2,2,4,6,6-d5; 11-Deoxy-17-hydroxycorticosterone-2,2,4,6,6-d5; 17,21-Dihydroxyprogesterone-2,2,4,6,6-d5; Cortexolone-2,2,4,6,6-d5; Reichstein′s substance S (2,2,4,6,6-d5); 11-Deoxycortisol-2,2,4,6,6-d5

登记号

• MDL号: MFCD15144809
• PubChem SID: 162236725
• PubChem CID: 71310746

理论计算性质

• Acid pKa: 12.591038
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5839312
• LogD (pH = 7.4): 2.5839283
• Log P: 2.5839312
• 摩尔折射率: 95.8075 cm^3
• 极化性: 37.642807 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 208 °C (dec.)
• 质量偏移: M+5

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: 99% (CP)
• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 351.39 by atom % calculation
• Empirical Formula (Hill Notation): C21D5H25O4

详细说明

Sigma Aldrich - 710784

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.