(2E,5R,16S)-7-(dimethylamino)-5,17-dimethyl-16-[(2S)-4-methyl-2-(methylamino)pentanamido]-8,15-dioxooctadec-2-en-6-yl acetate

• ChemBase编号: 165286
• 分子式: C31H57N3O5
• 平均质量: 551.80138
• 单一同位素质量: 551.42982194
• SMILES: C(CCC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC)CCCC(=O)C(N(C)C)C([C@@H](C/C=C/C)C)OC(=O)C
• Canonical SMILES: C/C=C/C[C@H](C(C(C(=O)CCCCCCC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC)N(C)C)OC(=O)C)C
• InChI: InChI=1S/C31H57N3O5/c1-11-12-17-23(6)30(39-24(7)35)29(34(9)10)27(37)19-16-14-13-15-18-26(36)28(22(4)5)33-31(38)25(32-8)20-21(2)3/h11-12,21-23,25,28-30,32H,13-20H2,1-10H3,(H,33,38)/b12-11+/t23-,25+,28+,29?,30?/m1/s1
• InChIKey: MJAWNADQWQTPRP-IUUVSZEYSA-N

名称和登记号

名称

• IUPAC标准名: (2E,5R,16S)-7-(dimethylamino)-5,17-dimethyl-16-[(2S)-4-methyl-2-(methylamino)pentanamido]-8,15-dioxooctadec-2-en-6-yl acetate
• IUPAC传统名: (2E,5R,16S)-7-(dimethylamino)-5,17-dimethyl-16-[(2S)-4-methyl-2-(methylamino)pentanamido]-8,15-dioxooctadec-2-en-6-yl acetate
• 别名: 6-[(2S,3R,4R,6E)-3-(Acetyloxy)-4-methyl-2-(methylamino)-6-octenoic acid] Cyclosporin A; B 3-243; O-Acetyl-C91-cyclosporin A; O-Acetylcyclosporin A; SDZ 33-243; Cyclosporin A Acetate

登记号

• CAS号: 83602-41-9
• PubChem SID: 162259419
• PubChem CID: 71315107

理论计算性质

• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 22
• 里宾斯基五规则: false
• Acid pKa: 13.127856
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8924342
• LogD (pH = 7.4): 4.2211614
• Log P: 5.8516765
• 摩尔折射率: 158.5901 cm^3
• 极化性: 62.75373 Å^3

分子性质

理化性质

• 溶解度: Ethyl Acetate; Methanol

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - C988890

A non-immunosuppressive analog of Cyclosporin A.

参考文献

• Twentyman, P. R., et al.: Brit. J. Cancer, 57, 254 (1988)
• Twentyman, P. R., et al.: Brit. J. Cancer, 65, 335 (1988)
• Schneider, H., et al.: Biochem., 33, 8218 (1994).