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

• ChemBase编号: 202414
• 分子式: C27H32O5
• 平均质量: 436.53998
• 单一同位素质量: 436.22497412
• SMILES: C1(=O)c2c(cc(cc2O)OCc2c(ccc(c2)C)C)/C=C/CCCC(=O)CCC[C@@H](O1)C
• Canonical SMILES: O=C1CCC/C=C/c2cc(OCc3cc(C)ccc3C)cc(c2C(=O)O[C@H](CCC1)C)O
• InChI: InChI=1S/C27H32O5/c1-18-12-13-19(2)22(14-18)17-31-24-15-21-9-5-4-6-10-23(28)11-7-8-20(3)32-27(30)26(21)25(29)16-24/h5,9,12-16,20,29H,4,6-8,10-11,17H2,1-3H3/b9-5+/t20-/m0/s1
• InChIKey: BQNOZWXAYRTLFO-MRSBXDGLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258324
• PubChem CID: 16400146

理论计算性质

• Acid pKa: 9.582839
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 7.27134
• LogD (pH = 7.4): 7.268558
• Log P: 7.2713757
• 摩尔折射率: 127.5168 cm^3
• 极化性: 48.581043 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 3
• 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