(3S)-16-hydroxy-3-methyl-14-{[3-(trifluoromethyl)phenyl]methoxy}-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione

• ChemBase编号: 202656
• 分子式: C26H27F3O5
• 平均质量: 476.4847896
• 单一同位素质量: 476.18105862
• SMILES: C1(=O)c2c(cc(cc2O)OCc2cc(C(F)(F)F)ccc2)/C=C/CCCC(=O)CCC[C@@H](O1)C
• Canonical SMILES: O=C1CCC/C=C/c2cc(OCc3cccc(c3)C(F)(F)F)cc(c2C(=O)O[C@H](CCC1)C)O
• InChI: InChI=1S/C26H27F3O5/c1-17-7-5-12-21(30)11-4-2-3-9-19-14-22(15-23(31)24(19)25(32)34-17)33-16-18-8-6-10-20(13-18)26(27,28)29/h3,6,8-10,13-15,17,31H,2,4-5,7,11-12,16H2,1H3/b9-3+/t17-/m0/s1
• InChIKey: KIRQLVGORSJPEJ-KQEHZQRSSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-16-hydroxy-3-methyl-14-{[3-(trifluoromethyl)phenyl]methoxy}-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione
• IUPAC传统名: (3S)-16-hydroxy-3-methyl-14-{[3-(trifluoromethyl)phenyl]methoxy}-4,5,6,8,9,10-hexahydro-3H-2-benzoxacyclotetradecine-1,7-dione

登记号

• PubChem SID: 164258566
• PubChem CID: 16400283

理论计算性质

• Acid pKa: 9.582851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 7.1223454
• LogD (pH = 7.4): 7.1195636
• Log P: 7.122381
• 摩尔折射率: 123.4081 cm^3
• 极化性: 46.09283 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 4
• 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