(1S,2R,8S,11S,14R,15S,17R)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,8,15-trimethyl(1,16,16,17-2H4)tetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one

• ChemBase编号: 174195
• 分子式: C22H30O5
• 平均质量: 374.4706
• 单一同位素质量: 374.20932406
• SMILES: [C@@H]12C([C@H]3[C@](CC1O)([C@@](CC3)(O)C(=O)CO)C)C[C@@H](C1=CC(=O)C=C[C@]21C)C
• Canonical SMILES: OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(O)[C@H]1C2C[C@@H](C2=CC(=O)C=C[C@]12C)C
• InChI: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14?,15-,17-,19?,20-,21-,22-/m0/s1
• InChIKey: VHRSUDSXCMQTMA-JJOGLPADSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,8S,11S,14R,15S,17R)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,8,15-trimethyl(1,16,16,17-^2H₄)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• IUPAC传统名: (1S,2R,8S,11S,14R,15S,17R)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,8,15-trimethyl(1,16,16,17-^2H₄)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• 别名: (6α,11β)-11,17,21-Trihydroxy-6-methylpregna-1,4-diene-3,20-dione-d4; Medrone-d3 Medrol-d3; Medrate-d3; 6α-Methyl Prednisolone-d3 (Major)

登记号

• PubChem SID: 164230105
• PubChem CID: 46782298

理论计算性质

• Acid pKa: 12.584675
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.560009
• LogD (pH = 7.4): 1.5600061
• Log P: 1.560009
• 摩尔折射率: 103.0419 cm^3
• 极化性: 39.87477 Å^3
• 极化表面积: 94.83 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: Acetone; Chloroform; Methanol
• 外观: Off-White to Pale Yellow Solid
• 熔点: 228-237°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - M325937

A labelled glucocorticoid.

参考文献

• Hall, E.D., et al.: J. Neurosurg., 76, 13 (1992)
• Hommes, O.R., et al.: Mult. Scler., 1, 327 (1992)
• Bracken, M.B., et al.: J. Neurosurg., 89, 699 (1992)
• Dammers, J.W.H.H., et al.: Brit. Med. J., 319, 884 (1999)