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}-N-(propan-2-yl)acetamide

• ChemBase编号: 212339
• 分子式: C24H35NO6
• 平均质量: 433.5378
• 单一同位素质量: 433.24643785
• SMILES: C1(=O)c2c(cc(cc2CCCCCC(=O)CCC[C@@H](O1)C)OCC(=O)NC(C)C)OC
• Canonical SMILES: COc1cc(OCC(=O)NC(C)C)cc2c1C(=O)O[C@@H](C)CCCC(=O)CCCCC2
• InChI: InChI=1S/C24H35NO6/c1-16(2)25-22(27)15-30-20-13-18-10-6-5-7-11-19(26)12-8-9-17(3)31-24(28)23(18)21(14-20)29-4/h13-14,16-17H,5-12,15H2,1-4H3,(H,25,27)/t17-/m0/s1
• InChIKey: LSBVKORITUHVTC-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 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}-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-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: 164268249
• PubChem CID: 7094847

理论计算性质

• Acid pKa: 14.523892
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9632752
• LogD (pH = 7.4): 3.9632752
• Log P: 3.9632752
• 摩尔折射率: 118.1584 cm^3
• 极化性: 46.06885 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 5
• 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