(1S,2R,5E,10S,11S,13R,14R,15S)-14-[(1E)-2-hydroxy-1-(hydroxyimino)ethyl]-5-(hydroxyimino)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-diene-13,14,17-triol

• ChemBase编号: 178425
• 分子式: C21H30N2O6
• 平均质量: 406.4727
• 单一同位素质量: 406.21038669
• SMILES: C1=C/C(=N\O)/C=C2[C@]1([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1O)([C@]([C@@H](C2)O)(/C(=N/O)/CO)O)C)C
• Canonical SMILES: O/N=C/1\C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2C(O)C[C@]2([C@H]1C[C@H]([C@]2(O)/C(=N/O)/CO)O)C)C
• InChI: InChI=1S/C21H30N2O6/c1-19-6-5-12(22-28)7-11(19)3-4-13-14-8-17(26)21(27,16(10-24)23-29)20(14,2)9-15(25)18(13)19/h5-7,13-15,17-18,24-29H,3-4,8-10H2,1-2H3/b22-12+,23-16+/t13-,14-,15?,17+,18+,19-,20-,21+/m0/s1
• InChIKey: BVBBLSHJIAJHSQ-GPWWOPSNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5E,10S,11S,13R,14R,15S)-14-[(1E)-2-hydroxy-1-(hydroxyimino)ethyl]-5-(hydroxyimino)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-diene-13,14,17-triol
• IUPAC传统名: (1S,2R,5E,10S,11S,13R,14R,15S)-14-[(1E)-2-hydroxy-1-(hydroxyimino)ethyl]-5-(hydroxyimino)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-diene-13,14,17-triol
• 别名: 11β,16α,17α,21-Tetrahydroxypregna-1,4-diene-3,20-oxime

登记号

• PubChem SID: 164234335
• PubChem CID: 71752476

理论计算性质

• Acid pKa: 5.055714
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): -0.38357517
• LogD (pH = 7.4): -1.8581046
• Log P: 0.08554971
• 摩尔折射率: 107.4982 cm^3
• 极化性: 41.40257 Å^3
• 极化表面积: 146.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol
• 外观: Beige Solid

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - T296030

Budesonide (B689490) derivative.