(2R,3S,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-7-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one

• ChemBase编号: 156990
• 分子式: C37H65NO12
• 平均质量: 715.9115
• 单一同位素质量: 715.45067653
• SMILES: CC[C@H](C(C)([C@@H]1[C@H](C2=C(C[C@@](O2)([C@@H]([C@H]([C@H]([C@H](C(=O)O1)C)O[C@H]1C[C@@]([C@H]([C@@H](O1)C)O)(C)OC)C)O[C@H]1[C@@H]([C@H](C[C@H](O1)C)N(C)C)O)C)C)C)O)O
• Canonical SMILES: CC[C@H](C([C@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@@H]([C@H]([C@@]2(OC(=C(C)C2)[C@@H]1C)C)O[C@@H]1O[C@H](C)C[C@@H]([C@H]1O)N(C)C)C)(O)C)O
• InChI: InChI=1S/C37H65NO12/c1-14-25(39)37(10,43)32-20(4)28-18(2)16-36(9,50-28)31(49-34-27(40)24(38(11)12)15-19(3)45-34)21(5)29(22(6)33(42)48-32)47-26-17-35(8,44-13)30(41)23(7)46-26/h19-27,29-32,34,39-41,43H,14-17H2,1-13H3/t19-,20+,21+,22-,23+,24+,25-,26+,27-,29+,30+,31-,32+,34+,35-,36-,37-/m1/s1
• InChIKey: NMIWBQUQCOMGHJ-NCAHTTHGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-7-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one
• IUPAC传统名: (2R,3S,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-7-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one
• 别名: 假红霉素 A 烯醇醚; Pseudoerythromycin A enol ether

登记号

• CAS号: 105882-69-7
• PubChem SID: 162251127
• PubChem CID: 71312382

理论计算性质

• Acid pKa: 12.482889
• 质子受体: 12
• 质子供体: 4
• LogD (pH = 5.5): -0.6122356
• LogD (pH = 7.4): 0.9426148
• Log P: 2.6263459
• 摩尔折射率: 184.7083 cm^3
• 极化性: 74.75085 Å^3
• 极化表面积: 165.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥90% (HPLC)
• 级别: analytical standard, for drug analysis
• Empirical Formula (Hill Notation): C37H65NO12