(1R,2S,10S,11S,13S,14R,15S,17S)-1-chloro-14-[2-(1-ethoxyethoxy)acetyl]-14,17-dihydroxy-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one

• ChemBase编号: 168337
• 分子式: C26H37ClO6
• 平均质量: 481.02138
• 单一同位素质量: 480.22786658
• 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)COC(OCC)C)O)C)C)O)Cl)C
• Canonical SMILES: CCOC(OCC(=O)[C@@]1(O)[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)C
• InChI: InChI=1S/C26H37ClO6/c1-6-32-16(3)33-14-22(30)26(31)15(2)11-20-19-8-7-17-12-18(28)9-10-23(17,4)25(19,27)21(29)13-24(20,26)5/h9-10,12,15-16,19-21,29,31H,6-8,11,13-14H2,1-5H3/t15-,16?,19-,20-,21-,23-,24-,25-,26-/m0/s1
• InChIKey: RLNQDLKMYGWRFP-RHQSFFEHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,10S,11S,13S,14R,15S,17S)-1-chloro-14-[2-(1-ethoxyethoxy)acetyl]-14,17-dihydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• IUPAC传统名: (1R,2S,10S,11S,13S,14R,15S,17S)-1-chloro-14-[2-(1-ethoxyethoxy)acetyl]-14,17-dihydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• 别名: 21-(1-Ethoxyethyl) Beclomethasone

登记号

• PubChem SID: 162262469
• PubChem CID: 71316512

理论计算性质

• Acid pKa: 12.454808
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.4376626
• LogD (pH = 7.4): 3.4376588
• Log P: 3.4376626
• 摩尔折射率: 127.4311 cm^3
• 极化性: 49.861603 Å^3
• 极化表面积: 93.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; DMSO
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - E891930

Protected Beclomethasone derivative.