2-{[(3S)-14-methoxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-16-yl]oxy}-N-(4-methoxyphenyl)acetamide

• ChemBase编号: 211282
• 分子式: C28H35NO7
• 平均质量: 497.58
• 单一同位素质量: 497.24135247
• SMILES: C1(=O)c2c(cc(cc2CCCCCC(=O)CCC[C@@H](O1)C)OC)OCC(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1cc(OCC(=O)Nc2ccc(cc2)OC)c2c(c1)CCCCCC(=O)CCC[C@@H](OC2=O)C
• InChI: InChI=1S/C28H35NO7/c1-19-8-7-11-22(30)10-6-4-5-9-20-16-24(34-3)17-25(27(20)28(32)36-19)35-18-26(31)29-21-12-14-23(33-2)15-13-21/h12-17,19H,4-11,18H2,1-3H3,(H,29,31)/t19-/m0/s1
• InChIKey: MSXHZOHHKSHTLL-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3S)-14-methoxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-16-yl]oxy}-N-(4-methoxyphenyl)acetamide
• IUPAC传统名: 2-{[(3S)-14-methoxy-3-methyl-1,7-dioxo-4,5,6,8,9,10,11,12-octahydro-3H-2-benzoxacyclotetradecin-16-yl]oxy}-N-(4-methoxyphenyl)acetamide

登记号

• PubChem SID: 164267192
• PubChem CID: 16403771

理论计算性质

• Acid pKa: 12.708495
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.0497894
• LogD (pH = 7.4): 5.049787
• Log P: 5.0497894
• 摩尔折射率: 137.0126 cm^3
• 极化性: 52.64155 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds