(3S,7E)-7-(hydroxyimino)-14,16-dimethoxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one

• ChemBase编号: 184177
• 分子式: C20H29NO5
• 平均质量: 363.44796
• 单一同位素质量: 363.20457303
• SMILES: C1(=O)c2c(cc(cc2CCCCC/C(=N\O)/CCC[C@@H](O1)C)OC)OC
• Canonical SMILES: O/N=C/1\CCCCCc2cc(OC)cc(c2C(=O)O[C@H](CCC1)C)OC
• InChI: InChI=1S/C20H29NO5/c1-14-8-7-11-16(21-23)10-6-4-5-9-15-12-17(24-2)13-18(25-3)19(15)20(22)26-14/h12-14,23H,4-11H2,1-3H3/b21-16+/t14-/m0/s1
• InChIKey: QMUJDFDWPWITAS-IKBYJFNHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7E)-7-(hydroxyimino)-14,16-dimethoxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one
• IUPAC传统名: (3S,7E)-7-(hydroxyimino)-14,16-dimethoxy-3-methyl-4,5,6,8,9,10,11,12-octahydro-3H-2-benzoxacyclotetradecin-1-one

登记号

• PubChem SID: 164240087
• PubChem CID: 9691830

理论计算性质

• Acid pKa: 10.941905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.304591
• LogD (pH = 7.4): 4.30453
• Log P: 4.304655
• 摩尔折射率: 100.0092 cm^3
• 极化性: 38.830673 Å^3
• 极化表面积: 77.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Rare Derivatives of Natural Compounds