(4R,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride

• ChemBase编号: 157752
• 分子式: C22H25ClN2O8
• 平均质量: 480.8955
• 单一同位素质量: 480.12994345
• SMILES: C[C@]1(c2cccc(c2C(=O)C2=C([C@]3([C@@H](C[C@H]12)[C@H](C(=C(C3=O)C(=O)N)O)N(C)C)O)O)O)O.Cl
• Canonical SMILES: CN([C@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1C[C@H]1C(=C2O)C(=O)c2c([C@@]1(C)O)cccc2O)O)O)C.Cl
• InChI: InChI=1S/C22H24N2O8.ClH/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30);1H/t9-,10-,15+,21+,22-;/m0./s1
• InChIKey: XMEVHPAGJVLHIG-DXDJYCPMSA-N

名称和登记号

名称

• IUPAC标准名: (4R,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride
• IUPAC传统名: (4R,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide hydrochloride
• 别名: 4-差向-四环素 盐酸盐; 4-差向四环素 盐酸盐; 4-epi-Tetracycline hydrochloride; 4-Epitetracycline hydrochloride; (4R,4aS,5aS,6S,12aS)-4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide Hydrochloride; Quatrimycin Hydrochloride; [4R-(4α,4aβ,5aβ,6α,12aβ)]-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide Hydrochloride; 4-Epitetracycline Hydrochloride; 4-epi-Tetracycline Hydrochloride

登记号

• CAS号: 23313-80-6
• MDL号: MFCD00865028
• PubChem SID: 162251889; 24863624
• PubChem CID: 54686189

理论计算性质

• Acid pKa: -2.2437224
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -4.3970165
• LogD (pH = 7.4): -6.222226
• Log P: -3.5476153
• 摩尔折射率: 114.1883 cm^3
• 极化性: 43.205765 Å^3
• 极化表面积: 181.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO
• 外观: Pale Yellow Solid
• 熔点: 218-223°C (dec.)

安全信息

• 保存条件: Amber Vial, -20°C Freezer, Under Inert Atmosphere
• RTECS编号: QJ1898250
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 63-36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335-H361
• GHS警示性声明: P261-P281-P305 + P351 + P338
• 个人保护装置: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

产品相关信息

• 级别: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C22H24N2O8 · HCl

详细说明

Sigma Aldrich - 37918

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - T291405

Metabolite of Tetracycline (T291400).

参考文献

• Diana, J., et al.: J. Pharm. Biomed. Anal., 39, 523 (2005)
• Fritz, J., et al.: Food Chem., 105, 1297 (2005)
• Gratacos-Cubarsi, M., et al.: J. Agric. Food Chem., 55, 4610 (2005)