(3S,7Z)-16-hydroxy-7-(hydroxyimino)-14-methoxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one

• ChemBase编号: 206945
• 分子式: C19H25NO5
• 平均质量: 347.4055
• 单一同位素质量: 347.17327291
• SMILES: C1(=O)c2c(cc(cc2O)OC)/C=C/CCC/C(=N/O)/CCC[C@@H](O1)C
• Canonical SMILES: O/N=C\1/CCC/C=C/c2cc(OC)cc(c2C(=O)O[C@H](CCC1)C)O
• InChI: InChI=1S/C19H25NO5/c1-13-7-6-10-15(20-23)9-5-3-4-8-14-11-16(24-2)12-17(21)18(14)19(22)25-13/h4,8,11-13,21,23H,3,5-7,9-10H2,1-2H3/b8-4+,20-15-/t13-/m0/s1
• InChIKey: MIBNXDXFYSSLFE-AIQUXSESSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7Z)-16-hydroxy-7-(hydroxyimino)-14-methoxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one
• IUPAC传统名: (3S,7Z)-16-hydroxy-7-(hydroxyimino)-14-methoxy-3-methyl-4,5,6,8,9,10-hexahydro-3H-2-benzoxacyclotetradecin-1-one

登记号

• PubChem SID: 164262855
• PubChem CID: 16401729

理论计算性质

• Acid pKa: 9.574699
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.529431
• LogD (pH = 7.4): 4.5266666
• Log P: 4.5295396
• 摩尔折射率: 96.6435 cm^3
• 极化性: 36.82625 Å^3
• 极化表面积: 88.35 Å^2
• 可自由旋转的化学键: 1
• 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