[(E)-{1-[(1S,2R,5E,10S,11S,13R,14R,15S)-5-[(carbamoylamino)imino]-13,14,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-hydroxyethylidene}amino]urea

• ChemBase编号: 178426
• 分子式: C23H34N6O6
• 平均质量: 490.55266
• 单一同位素质量: 490.25398284
• SMILES: C1=C/C(=N\NC(=O)N)/C=C2[C@]1([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1O)([C@]([C@@H](C2)O)(/C(=N/NC(=O)N)/CO)O)C)C
• Canonical SMILES: OC/C(=N\NC(=O)N)/[C@@]1(O)[C@H](O)C[C@@H]2[C@]1(C)CC(O)[C@H]1[C@H]2CCC2=C/C(=N/NC(=O)N)/C=C[C@]12C
• InChI: InChI=1S/C23H34N6O6/c1-21-6-5-12(26-28-19(24)33)7-11(21)3-4-13-14-8-17(32)23(35,16(10-30)27-29-20(25)34)22(14,2)9-15(31)18(13)21/h5-7,13-15,17-18,30-32,35H,3-4,8-10H2,1-2H3,(H3,24,28,33)(H3,25,29,34)/b26-12+,27-16+/t13-,14-,15?,17+,18+,21-,22-,23+/m0/s1
• InChIKey: KQUCVLPUPNLXLD-ZFLJIYFOSA-N

名称和登记号

名称

• IUPAC标准名: [(E)-{1-[(1S,2R,5E,10S,11S,13R,14R,15S)-5-[(carbamoylamino)imino]-13,14,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-hydroxyethylidene}amino]urea
• IUPAC传统名: (E)-{1-[(1S,2R,5E,10S,11S,13R,14R,15S)-5-[(carbamoylamino)imino]-13,14,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-hydroxyethylidene}aminourea
• 别名: 11,16,17,21-Tetrahydroxypregna-1,4-diene-3,20-hydrazinecarboxamide

登记号

• PubChem SID: 164234336
• PubChem CID: 71752477

理论计算性质

• Acid pKa: 11.409448
• 质子受体: 8
• 质子供体: 8
• LogD (pH = 5.5): -1.6227727
• LogD (pH = 7.4): -1.622621
• Log P: -1.6225804
• 摩尔折射率: 127.0542 cm^3
• 极化性: 48.471325 Å^3
• 极化表面积: 215.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol; Tetrahydrofuran
• 外观: Beige Solid

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - T296040

Budesonide (B689490) derivative.