(1S,2S,4R,9S,11S,12R,13S)-12-chloro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

• ChemBase编号: 164672
• 分子式: C24H31ClO6
• 平均质量: 450.95234
• 单一同位素质量: 450.18091639
• SMILES: C1=C[C@]2(C(=CC1=O)CC[C@@H]1[C@@]2([C@H](C[C@]2([C@H]1C[C@@H]1C2(OC(O1)(C)C)C(=O)CO)C)O)Cl)C
• Canonical SMILES: OCC(=O)C12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CCC1=CC(=O)C=C[C@]21C)Cl)(C)C
• InChI: InChI=1S/C24H31ClO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24?/m0/s1
• InChIKey: QODVCCAEPMVWNP-JZKLOLMGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,4R,9S,11S,12R,13S)-12-chloro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-14,17-dien-16-one
• IUPAC传统名: (1S,2S,4R,9S,11S,12R,13S)-12-chloro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-14,17-dien-16-one
• 别名: (11β,16α)-9-Chloro-11,21-dihydroxy-16,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione; 9-Chloro Triamcinolone Acetonide

登记号

• CAS号: 10392-74-2
• PubChem SID: 162258807
• PubChem CID: 71314822

理论计算性质

• Acid pKa: 13.514422
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.407618
• LogD (pH = 7.4): 2.4076176
• Log P: 2.407618
• 摩尔折射率: 116.3329 cm^3
• 极化性: 45.4809 Å^3
• 极化表面积: 93.06 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

• 溶解度: Chloroform; Methanol
• 外观: White Solid
• 熔点: >235°C (dec.)

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - C421680

Triamcinolone Acetonide (T767165) impurity.

参考文献

• Laurent, H., et al.: J. Steroid Biochem., 6, 185 (1975)