N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(15S)-15-methyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-5-yl]oxy}oxan-3-yl]acetamide

• ChemBase编号: 211081
• 分子式: C26H35NO7
• 平均质量: 473.5586
• 单一同位素质量: 473.24135247
• SMILES: [C@@H]1([C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)Oc1cc2c(C3C(C4[C@@](C(=O)CC4)(CC3)C)CC2)cc1)NC(=O)C
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc3c(c2)CCC2C3CC[C@]3(C2CCC3=O)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C26H35NO7/c1-13(29)27-22-24(32)23(31)20(12-28)34-25(22)33-15-4-6-16-14(11-15)3-5-18-17(16)9-10-26(2)19(18)7-8-21(26)30/h4,6,11,17-20,22-25,28,31-32H,3,5,7-10,12H2,1-2H3,(H,27,29)/t17?,18?,19?,20-,22-,23-,24-,25-,26+/m1/s1
• InChIKey: GUDKVGOOQSWBLK-VADSIEPBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(15S)-15-methyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-5-yl]oxy}oxan-3-yl]acetamide
• IUPAC传统名: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(15S)-15-methyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-5-yl]oxy}oxan-3-yl]acetamide

登记号

• PubChem SID: 164266991
• PubChem CID: 16403647

理论计算性质

• Acid pKa: 12.270665
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 1.7529254
• LogD (pH = 7.4): 1.7529204
• Log P: 1.7529258
• 摩尔折射率: 122.3281 cm^3
• 极化性: 48.666393 Å^3
• 极化表面积: 125.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds