N-{3-[(2S,5S,8S,14R)-14-benzyl-5,8-bis[3-(N-hydroxyacetamido)propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]propyl}-N-hydroxyacetamide iron

• ChemBase编号: 2354
• 分子式: C34H51FeN9O12
• 平均质量: 833.66684
• 单一同位素质量: 833.30065562
• SMILES: [Fe].ON(C(=O)C)CCC[C@@H]1NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC1=O)CCCN(O)C(=O)C)Cc1ccccc1)CCCN(O)C(=O)C
• Canonical SMILES: O=C1CNC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N1)CCCN(C(=O)C)O)CCCN(C(=O)C)O)CCCN(C(=O)C)O)Cc1ccccc1.[Fe]
• InChI: InChI=1S/C34H51N9O12.Fe/c1-21(44)41(53)15-7-12-25-31(49)35-20-30(48)38-28(18-24-10-5-4-6-11-24)32(50)36-19-29(47)37-26(13-8-16-42(54)22(2)45)33(51)40-27(34(52)39-25)14-9-17-43(55)23(3)46;/h4-6,10-11,25-28,53-55H,7-9,12-20H2,1-3H3,(H,35,49)(H,36,50)(H,37,47)(H,38,48)(H,39,52)(H,40,51);/t25-,26-,27-,28+;/m0./s1
• InChIKey: SJKVBDKBQHKHPK-OVSNALSBSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(2S,5S,8S,14R)-14-benzyl-5,8-bis[3-(N-hydroxyacetamido)propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]propyl}-N-hydroxyacetamide iron
• IUPAC传统名: N-{3-[(2S,5S,8S,14R)-14-benzyl-5,8-bis[3-(N-hydroxyacetamido)propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]propyl}-N-hydroxyacetamide iron
• 别名: Phenylferricrocin-Iron

登记号

• PubChem SID: 160965805; 46508109
• PubChem CID: 46936441

理论计算性质

• Acid pKa: 7.93309
• 质子受体: 12
• 质子供体: 9
• LogD (pH = 5.5): -4.984323
• LogD (pH = 7.4): -5.1035986
• Log P: -4.9827294
• 摩尔折射率: 191.1744 cm^3
• 极化性: 74.29898 Å^3
• 极化表面积: 296.22 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

详细说明

DrugBank - DB02626

Drug information: experimental