(2E,5R,16S)-1-(acetyloxy)-7-(dimethylamino)-5,17-dimethyl-16-[(2S)-4-methyl-2-(methylamino)pentanamido]-8,15-dioxooctadec-2-en-6-yl acetate

• ChemBase编号: 158994
• 分子式: C33H59N3O7
• 平均质量: 609.83746
• 单一同位素质量: 609.43530124
• 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/COC(=O)C)C)OC(=O)C
• Canonical SMILES: CN[C@H](C(=O)N[C@H](C(=O)CCCCCCC(=O)C(C([C@@H](C/C=C/COC(=O)C)C)OC(=O)C)N(C)C)C(C)C)CC(C)C
• InChI: InChI=1S/C33H59N3O7/c1-22(2)21-27(34-8)33(41)35-30(23(3)4)28(39)18-13-11-12-14-19-29(40)31(36(9)10)32(43-26(7)38)24(5)17-15-16-20-42-25(6)37/h15-16,22-24,27,30-32,34H,11-14,17-21H2,1-10H3,(H,35,41)/b16-15+/t24-,27+,30+,31?,32?/m1/s1
• InChIKey: FIRHBFWMHRQJRD-GZJMPQFMSA-N

名称和登记号

名称

• IUPAC标准名: (2E,5R,16S)-1-(acetyloxy)-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)-1-(acetyloxy)-7-(dimethylamino)-5,17-dimethyl-16-[(2S)-4-methyl-2-(methylamino)pentanamido]-8,15-dioxooctadec-2-en-6-yl acetate
• 别名: 6-[(3R,4R,6E)-3,8-Bis(acetyloxy)-6,7-didehydro-N,4-dimethyl-L-2-aminooctanoic acid]cyclosporin A; Acetoxy Cyclosporin A Acetate

登记号

• CAS号: 138957-23-0
• PubChem SID: 162253129
• PubChem CID: 71312767

理论计算性质

• Acid pKa: 13.127856
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0527885
• LogD (pH = 7.4): 3.3815157
• Log P: 5.012031
• 摩尔折射率: 169.5163 cm^3
• 极化性: 67.214455 Å^3
• 极化表面积: 131.11 Å^2
• 可自由旋转的化学键: 25
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Light Yellow Foam Solid

详细说明

Toronto Research Chemicals - A164740

Intermediate in the preparation of Cyclosporin A