2-[(1R,2S,10S,11S,13S,14Z,15S,17S)-1-chloro-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-ylidene]-2-hydroxyacetaldehyde

• ChemBase编号: 161166
• 分子式: C22H27ClO4
• 平均质量: 390.90038
• 单一同位素质量: 390.15978702
• SMILES: C1=C[C@]2(C(=CC1=O)CC[C@@H]1[C@@]2([C@H](C[C@]2([C@H]1C[C@@H](/C/2=C(/O)\C=O)C)C)O)Cl)C
• Canonical SMILES: O=C/C(=C/1\[C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)Cl)/O
• InChI: InChI=1S/C22H27ClO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,11-12,15-16,18,26-27H,4-5,8,10H2,1-3H3/b19-17-/t12-,15-,16-,18-,20-,21-,22-/m0/s1
• InChIKey: YBCQMVHDVBRVFB-NIQJDLCESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,2S,10S,11S,13S,14Z,15S,17S)-1-chloro-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-ylidene]-2-hydroxyacetaldehyde
• IUPAC传统名: 2-[(1R,2S,10S,11S,13S,14Z,15S,17S)-1-chloro-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-ylidene]-2-hydroxyacetaldehyde
• 别名: (11β,16β,17Z)-9-Chloro-11,20-dihydroxy-16-methyl-3-oxo-pregna-1,4,17(20)-trien-21-al; Beclomethasone-Δ17,20 21-Aldehyde

登记号

• CAS号: 1174035-77-8
• PubChem SID: 162255301
• PubChem CID: 71313645

理论计算性质

• Acid pKa: 8.81708
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7674477
• LogD (pH = 7.4): 2.7513492
• Log P: 2.7676568
• 摩尔折射率: 107.1035 cm^3
• 极化性: 40.838284 Å^3
• 极化表面积: 74.6 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
• 外观: White Solid
• 熔点: 234-241°C (dec.)

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - B131005

A degradation and metabolic intermediate of Beclomethasone (B131000).

参考文献

• Weiss, G., et al.: J. Clin. Endocrinol. Metab., 43, 696 (1976)
• Singer, C., et al.: Endocrinol., 119, 1356 (1976)
• Herzog, H., et al.: Steroids, 57, 617 (1976)