14-chloro-15,17-dihydroxy-1,3,4,7,8,9,10,11,12,13-decahydro-2-benzoxacyclopentadecine-1,12-dione

• ChemBase编号: 5780
• 分子式: C18H21ClO5
• 平均质量: 352.80934
• 单一同位素质量: 352.10775145
• SMILES: C1(=O)c2c(cc(c(c2CC(=O)CCCCC/C=C/CCO1)Cl)O)O
• Canonical SMILES: O=C1CCCCC/C=C/CCOC(=O)c2c(C1)c(Cl)c(cc2O)O
• InChI: InChI=1S/C18H21ClO5/c19-17-13-10-12(20)8-6-4-2-1-3-5-7-9-24-18(23)16(13)14(21)11-15(17)22/h3,5,11,21-22H,1-2,4,6-10H2/b5-3+
• InChIKey: VZTAZMSAAIUZJV-HWKANZROSA-N

名称和登记号

名称

• IUPAC标准名: 14-chloro-15,17-dihydroxy-1,3,4,7,8,9,10,11,12,13-decahydro-2-benzoxacyclopentadecine-1,12-dione
• IUPAC传统名: 14-chloro-15,17-dihydroxy-3,4,7,8,9,10,11,13-octahydro-2-benzoxacyclopentadecine-1,12-dione
• 别名: (5E)-14-CHLORO-15,17-DIHYDROXY-4,7,8,9,10,11-HEXAHYDRO-2-BENZOXACYCLOPENTADECINE-1,12(3H,13H)-DIONE

登记号

• PubChem SID: 99444624; 160969207
• PubChem CID: 11987878

理论计算性质

JChem

• Acid pKa: 7.0258923
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.910863
• LogD (pH = 7.4): 4.4038153
• Log P: 4.923504
• 摩尔折射率: 93.3265 cm^3
• 极化性: 35.416508 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.22
• LOG S: -3.6
• 溶解度: 8.90e-02 g/l

详细说明

DrugBank - DB08153

Drug information: experimental