(1S,2R,10S,11S,14R,15S,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl butanoate

• ChemBase编号: 127738
• 分子式: C25H36O6
• 平均质量: 432.54974
• 单一同位素质量: 432.25118887
• SMILES: O=C1C=C2[C@]([C@H]3[C@@H](O)C[C@@]4([C@@](OC(=O)CCC)(C(=O)CO)CC[C@H]4[C@@H]3CC2)C)(C)CC1
• Canonical SMILES: CCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C(=O)CO
• InChI: InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1
• InChIKey: BMCQMVFGOVHVNG-TUFAYURCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10S,11S,14R,15S,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl butanoate
• IUPAC传统名: hydrocortisone 17-butyrate
• 别名: 11β,17,21-Trihydroxypregn-4-ene-3,20-dione 17-butyrate; Cortisol 17-butyrate; Hydrocortisone 17-butyrate; Hydrocortisone 17-butyrate

登记号

• CAS号: 13609-67-1
• EC号: 237-093-4
• MDL号: MFCD00083364
• PubChem SID: 24895684; 162222056
• PubChem CID: 26133
• CHEBI ID: 31674
• CHEMBL: 1683
• Chemspider ID: 24344
• 维基百科标题: Hydrocortisone_17-butyrate

理论计算性质

• Acid pKa: 13.74823
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8613963
• LogD (pH = 7.4): 2.861396
• Log P: 2.8613963
• 摩尔折射率: 115.7794 cm^3
• 极化性: 45.80008 Å^3
• 极化表面积: 100.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• RTECS编号: GM9002000
• 德国WGK号: 2
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter