sodium 2,15,17,29-tetrahydroxy-11-methoxy-13-(methoxycarbonyl)-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25(29),26-octaen-27-olate

• ChemBase编号: 105606
• 分子式: C37H46NNaO12
• 平均质量: 719.75041
• 单一同位素质量: 719.2917702
• SMILES: [Na+].COC1/C=C\OC2(C)Oc3c(C2=O)c2c(c(O)c3C)c(O)c(NC(=O)/C(=C\C=C/C(C)C(O)C(C)C(O)C(C)C(C1C)C(=O)OC)/C)cc2[O-]
• Canonical SMILES: COC1/C=C\OC2(C)Oc3c(C2=O)c2c([O-])cc(c(c2c(c3C)O)O)NC(=O)/C(=C\C=C/C(C(C(C(C(C(C1C)C(=O)OC)C)O)C)O)C)/C.[Na+]
• InChI: InChI=1S/C37H47NO12.Na/c1-16-11-10-12-17(2)35(45)38-22-15-23(39)26-27(32(22)43)31(42)21(6)33-28(26)34(44)37(7,50-33)49-14-13-24(47-8)18(3)25(36(46)48-9)19(4)30(41)20(5)29(16)40;/h10-16,18-20,24-25,29-30,39-43H,1-9H3,(H,38,45);/q;+1/p-1
• InChIKey: LAJFQTBWGBXICV-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 2,15,17,29-tetrahydroxy-11-methoxy-13-(methoxycarbonyl)-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25(29),26-octaen-27-olate
• IUPAC传统名: potassium 2,15,17,29-tetrahydroxy-11-methoxy-13-(methoxycarbonyl)-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25(29),26-octaen-27-olate
• 别名: RIFAMYCIN SV SODIUM SALT

登记号

• CAS号: 14897-39-3
• EC号: 238-965-7
• PubChem SID: 162092536
• PubChem CID: 71299724

理论计算性质

• Acid pKa: 7.0917516
• 质子受体: 11
• 质子供体: 5
• LogD (pH = 5.5): 4.394558
• LogD (pH = 7.4): 3.909168
• Log P: 4.405462
• 摩尔折射率: 198.7341 cm^3
• 极化性: 72.22435 Å^3
• 极化表面积: 204.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: 2-8°C, Store Under Nitrogen, Protect from light

详细说明

MP Biomedicals - 02191516

Crystalline