22-[(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy]-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0^{5,7}]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid

• ChemBase编号: 104526
• 分子式: C33H47NO13
• 平均质量: 665.72518
• 单一同位素质量: 665.30474057
• SMILES: CC1C/C=C/C=C\C=C\C=C\C(CC2OC(O)(CC(O)CC3OC3/C=C/C(=O)O1)CC(O)C2C(=O)O)OC1OC(C)C(O)C(N)C1O
• Canonical SMILES: CC1C/C=C/C=C\C=C\C=C\C(OC2OC(C)C(C(C2O)N)O)CC2OC(CC(CC3C(/C=C/C(=O)O1)O3)O)(O)CC(C2C(=O)O)O
• InChI: InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)
• InChIKey: NCXMLFZGDNKEPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 22-[(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy]-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0^{5,7}]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid
• IUPAC传统名: 22-[(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy]-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0^{5,7}]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid
• 别名: Antibiotic A-5283; Mycophyt; Natacyn; Pimafucin; Tennecetin; PIMARICIN 2.5% AQUEOUS SUSPENSION

登记号

• CAS号: 7681-93-8
• EC号: 231-683-5
• PubChem SID: 162091076
• PubChem CID: 57501504

理论计算性质

• LogD (pH = 5.5): -1.6976327
• LogD (pH = 7.4): -1.70116
• Log P: -1.6949131
• 摩尔折射率: 169.8826 cm^3
• 极化性: 66.246475 Å^3
• 极化表面积: 230.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false
• Acid pKa: 3.5797393
• 质子受体: 13
• 质子供体: 7

分子性质

理化性质

• 密度: 1.020 g/ml

安全信息

• 保存条件: 2-8°C, Protect from light
• RTECS编号: TK3325000

产品相关信息

• 级别: USP

详细说明

MP Biomedicals - 02156254

2.5% aqueous suspension.