(4S,4aS,5aS,6S,12aS)-4-[bis(2H3)methylamino]-7-chloro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride

• ChemBase编号: 165730
• 分子式: C21H22Cl2N2O8
• 平均质量: 501.31398
• 单一同位素质量: 500.07532103
• SMILES: c1cc(c2c(c1Cl)[C@H]([C@@H]1C(=C([C@]3([C@@H](C1)[C@@H](C(=C(C3=O)C(=O)N)O)N(C)C)O)O)C2=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@H]1O)c(Cl)ccc2O)O)O)C.Cl
• InChI: InChI=1S/C21H21ClN2O8.ClH/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31;/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31);1H/t6-,7-,14-,15-,21-;/m0./s1
• InChIKey: GVSJQNRGSCOSNJ-KBHRXELFSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,5aS,6S,12aS)-4-[bis(^2H₃)methylamino]-7-chloro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride
• IUPAC传统名: (4S,4aS,5aS,6S,12aS)-4-[bis(^2H₃)methylamino]-7-chloro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide hydrochloride
• 别名: [4S-(4α,4aα,5aα,6β,12aα)]-7-Chloro-4-(dimethyl-d6)amino-d3-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-2-naphthacenecarboxamide Monohydrochloride; 6-Demethyl-7-chlorotetracycline-d6 Hydrochloride; Demetraciclina-d6; Detravis-d6; Ledermycin-d6 Hydrochloride; Meciclin-d6; Demeclocycline-d6 HydrochlorideDiscontinued

登记号

• PubChem SID: 162259863
• PubChem CID: 71315365

理论计算性质

• Acid pKa: -2.5592184
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -4.3682384
• LogD (pH = 7.4): -6.1644874
• Log P: -3.2341983
• 摩尔折射率: 114.3549 cm^3
• 极化性: 43.324028 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

详细说明

Toronto Research Chemicals - D230727

Labelled Demeclocycline (D230725). An antibiotic related to tetracycline and produced by streptomyces aureofaciens. Because it is excreted more slowly than tetracycline, it maintains effective blood levels for longer periods of time.

参考文献

• Jilka, R., et al.: J. Clin. Invest., 104, 439 (1999)
• Hauge, E; Bone, 28, 556 (1999)
• Dobnig, H., et al.: J. Clin. Endocrinol. Metab., 90, 3970 (1999)