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

• ChemBase编号: 213900
• 分子式: C29H35NO8
• 平均质量: 525.5901
• 单一同位素质量: 525.23626709
• SMILES: C1(=O)c2c(cc(cc2CCCCCC(=O)CCC[C@@H](O1)C)OCC(=O)Nc1cc2c(OCCO2)cc1)OC
• Canonical SMILES: COc1cc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc2c1C(=O)O[C@@H](C)CCCC(=O)CCCCC2
• InChI: InChI=1S/C29H35NO8/c1-19-7-6-10-22(31)9-5-3-4-8-20-15-23(17-26(34-2)28(20)29(33)38-19)37-18-27(32)30-21-11-12-24-25(16-21)36-14-13-35-24/h11-12,15-17,19H,3-10,13-14,18H2,1-2H3,(H,30,32)/t19-/m0/s1
• InChIKey: LXSBXNBDXOZFEV-IBGZPJMESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269810
• PubChem CID: 16405230

理论计算性质

• Acid pKa: 12.605487
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.720593
• LogD (pH = 7.4): 4.7205906
• Log P: 4.720593
• 摩尔折射率: 141.5068 cm^3
• 极化性: 54.458237 Å^3
• 极化表面积: 109.39 Å^2
• 可自由旋转的化学键: 5
• 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