2-[(1R,4S,10S,13S,16S,34S)-13,34-bis[(2S)-butan-2-yl]-22-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide

• ChemBase编号: 129112
• 分子式: C39H54N10O11S
• 平均质量: 870.97146
• 单一同位素质量: 870.3694236
• SMILES: O=C1NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H]2CS(=O)c3c(C[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]1N(C(=O)[C@@H](NC2=O)CC(=O)N)CCC1)c1c([nH]3)cc(cc1)O)[C@@H](C)CC
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)N)NC(=O)[C@@H]2CS(=O)c3c(C[C@H](NC1=O)C(=O)NCC(=O)N[C@@H]([C@H](CC)C)C(=O)NCC(=O)N2)c1ccc(cc1[nH]3)O)C
• InChI: InChI=1S/C39H54N10O11S/c1-5-18(3)31-36(57)42-15-29(52)43-26-17-61(60)38-22(21-10-9-20(50)12-23(21)46-38)13-24(33(54)41-16-30(53)47-31)44-37(58)32(19(4)6-2)48-35(56)27-8-7-11-49(27)39(59)25(14-28(40)51)45-34(26)55/h9-10,12,18-19,24-27,31-32,46,50H,5-8,11,13-17H2,1-4H3,(H2,40,51)(H,41,54)(H,42,57)(H,43,52)(H,44,58)(H,45,55)(H,47,53)(H,48,56)/t18-,19-,24-,25-,26-,27-,31-,32-,61?/m0/s1
• InChIKey: CTYHFRWAIRSHQT-YRDOMICZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,4S,10S,13S,16S,34S)-13,34-bis[(2S)-butan-2-yl]-22-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ^4-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.0^6,^1^0.0^1^8,^2^6.0^1^9,^2^4]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide
• IUPAC传统名: proamanullin
• 别名: 2-L-Proline-3-isoleucine-alpha-amanitin; Proamanullin

登记号

• CAS号: 54532-46-6
• PubChem SID: 162223411
• PubChem CID: 171350; 57473118
• 维基百科标题: Proamanullin

理论计算性质

• Acid pKa: 9.391169
• 质子受体: 11
• 质子供体: 10
• LogD (pH = 5.5): -4.0436106
• LogD (pH = 7.4): -4.047829
• Log P: -4.0435567
• 摩尔折射率: 216.7976 cm^3
• 极化性: 85.77727 Å^3
• 极化表面积: 320.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Colorless, odorless