(11R)-7-(hydroxymethyl)-17,21-dimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,10-dioxa-23-azadecacyclo[14.11.1.11,12.12,5.116,20.02,11.013,28.017,25.018,23.08,31]hentriaconta-6,13(28)-diene-3,29-dione

• ChemBase编号: 305187
• 分子式: C37H47NO11
• 平均质量: 681.76918
• 单一同位素质量: 681.31491133
• SMILES: [C@@H]12C[C@H]3[C@]4([C@@]5(C1=O)C1=C([C@@H]6C[C@@]1(CC[C@H]4CN3C[C@@H]2C)[C@@]12[C@H]3[C@@H]([C@H](O[C@@H]4O[C@@H]([C@H]([C@H]([C@@H]4O)O)O)CO)O[C@@H]61)C(=C[C@H]3OC2=O)CO)CC5)C
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2O[C@H]3[C@H]4C[C@@]5([C@]63[C@H]3[C@@H]2C(=C[C@H]3OC6=O)CO)C2=C4CC[C@@]32C(=O)[C@H]2C[C@H]4[C@@]3([C@@H](CC5)CN4C[C@@H]2C)C)[C@H]([C@@H]([C@@H]1O)O)O
• InChI: InChI=1S/C37H47NO11/c1-14-10-38-11-16-3-5-35-9-19(17-4-6-36(28(17)35)29(44)18(14)8-22(38)34(16,36)2)30-37(35)24-20(47-33(37)45)7-15(12-39)23(24)31(48-30)49-32-27(43)26(42)25(41)21(13-40)46-32/h7,14,16,18-27,30-32,39-43H,3-6,8-13H2,1-2H3/t14-,16-,18-,19-,20+,21+,22-,23-,24+,25+,26+,27-,30-,31-,32-,34-,35+,36+,37-/m0/s1
• InChIKey: NUZJHFQGXVKNBJ-IJJFGRLESA-N

名称和登记号

名称

• IUPAC标准名: (11R)-7-(hydroxymethyl)-17,21-dimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,10-dioxa-23-azadecacyclo[14.11.1.1^1,^1^2.1^2,^5.1^1^6,^2^0.0^2,^1^1.0^1^3,^2^8.0^1^7,^2^5.0^1^8,^2^3.0^8,^3^1]hentriaconta-6,13(28)-diene-3,29-dione
• IUPAC传统名: 7-(hydroxymethyl)-17,21-dimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,10-dioxa-23-azadecacyclo[14.11.1.1^1,^1^2.1^2,^5.1^1^6,^2^0.0^2,^1^1.0^1^3,^2^8.0^1^7,^2^5.0^1^8,^2^3.0^8,^3^1]hentriaconta-6,13(28)-diene-3,29-dione
• 别名: BBP01613

理论计算性质

• Acid pKa: 12.224319
• 质子受体: 11
• 质子供体: 5
• LogD (pH = 5.5): -4.304132
• LogD (pH = 7.4): -3.9967568
• Log P: -1.0601368
• 摩尔折射率: 169.7275 cm^3
• 极化性: 68.091934 Å^3
• 极化表面积: 175.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder