(1S,2R,10S,11S,14R,15S,17S)-14-{2-[(2,2-dimethylpropanoyl)sulfanyl]acetyl}-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase编号: 178678
• 分子式: C26H38O5S
• 平均质量: 462.64192
• 单一同位素质量: 462.24399532
• SMILES: C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](C[C@@H]1O)([C@](CC2)(C(=O)CSC(=O)C(C)(C)C)O)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)CSC(=O)C(C)(C)C)C)C
• InChI: InChI=1S/C26H38O5S/c1-23(2,3)22(30)32-14-20(29)26(31)11-9-18-17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h12,17-19,21,28,31H,6-11,13-14H2,1-5H3/t17-,18-,19-,21+,24-,25-,26-/m0/s1
• InChIKey: BISFDZNIUZIKJD-XDANTLIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10S,11S,14R,15S,17S)-14-{2-[(2,2-dimethylpropanoyl)sulfanyl]acetyl}-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC传统名: tixocortol pivalate
• 别名: Tixocortol Pivalate; Tixocortol 21-Pivalate; (11β)-21-[(2,2-Dimethyl-1-oxopropyl)thio]-11,17-dihydroxypregn-4-ene-3,20-dione; JO 1016; Pivalone; Rectovalone; Tiovalon

登记号

• CAS号: 55560-96-8
• PubChem SID: 164234588
• PubChem CID: 15052414

理论计算性质

• Acid pKa: 12.657642
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9591238
• LogD (pH = 7.4): 3.9591215
• Log P: 3.9591238
• 摩尔折射率: 126.6972 cm^3
• 极化性: 50.033115 Å^3
• 极化表面积: 91.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - T447500

Tixocortol 21-Pivalate is an anti-inflammatory agent. Tixocortol 21-Pivalate is used in fluorescent chemoaffinity labeling.

参考文献

• Torossian, D.R., et al.: Arzneim.-Forsch., 31, 453 (1981)