bis(butane) (6R,8E)-4-[(2S)-N,3-dimethyl-2-[(2S)-4-methyl-2-(methylamino)pentanamido]butanamido]-6-methyl-3-oxo(9,10-13C2,9,10,10,10-2H4)dec-8-en-5-yl acetate

• ChemBase编号: 165295
• 分子式: C34H67N3O5
• 平均质量: 599.89818968
• 单一同位素质量: 599.51478194
• SMILES: C(CC)C.N(C(C(=O)CC)C([C@@H](C/C=[13CH]/[13CH3])C)OC(=O)C)(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC.CCCC
• Canonical SMILES: [13CH3]/[13CH]=C/C[C@H](C(C(N(C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC)C)C(=O)CC)OC(=O)C)C.CCCC.CCCC
• InChI: InChI=1S/C26H47N3O5.2C4H10/c1-11-13-14-18(7)24(34-19(8)30)23(21(31)12-2)29(10)26(33)22(17(5)6)28-25(32)20(27-9)15-16(3)4;2*1-3-4-2/h11,13,16-18,20,22-24,27H,12,14-15H2,1-10H3,(H,28,32);2*3-4H2,1-2H3/b13-11+;;/t18-,20+,22+,23?,24?;;/m1../s1/i1+1,11+1
• InChIKey: YDZAHIVASHKKKB-DZCNNOCESA-N

名称和登记号

名称

• IUPAC标准名: bis(butane) (6R,8E)-4-[(2S)-N,3-dimethyl-2-[(2S)-4-methyl-2-(methylamino)pentanamido]butanamido]-6-methyl-3-oxo(9,10-^1^3C₂,9,10,10,10-^2H₄)dec-8-en-5-yl acetate
• IUPAC传统名: bis(butane) (6R,8E)-4-[(2S)-N,3-dimethyl-2-[(2S)-4-methyl-2-(methylamino)pentanamido]butanamido]-6-methyl-3-oxo(9,10-^1^3C₂,9,10,10,10-^2H₄)dec-8-en-5-yl acetate
• 别名: Cyclosporine-13C2,d4 Acetate; Ciclosporin-13C2,d4 Acetate; Atopica-13C2,d4 Acetate; Sandimmun(e)-13C2,d4 Acetate; Neoral-13C2,d4 Acetate; Optimmune-13C2,d4 Acetate; Restasis-13C2,d4 Acetate; Cyclosporin A-13C2,d4 Acetate

登记号

• PubChem SID: 162259428
• PubChem CID: 71315113

理论计算性质

• Acid pKa: 12.723776
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9310117
• LogD (pH = 7.4): 2.5379293
• Log P: 3.846344
• 摩尔折射率: 134.6398 cm^3
• 极化性: 53.163414 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Acetone; Benzene; Chloroform
• 外观: White Foam

安全信息

• 保存条件: Refrigerator, under inert atmosphere

详细说明

Toronto Research Chemicals - C988893

Labelled Cyclosporin A (C988901) derivative. An immunosuppressant that has revolutionized organ transplantation through its use in the prevention of graft rejection.A group of nonpolar cyclic oligopeptides with immunosupppressant activity.

参考文献

• van Wartburg, A., et al.: Prog. Med. Chem., 25, 1 (1988)
• Jorgensen, K.A., et al.: Scand. J. Imunol., 57, 93 (1988)
• Vollenbroeker, et al.: Transplant. Proc., 37, 1741 (2005)