(3S)-14,16-dimethoxy-3-methyl-7-[(2-phenylethyl)amino]-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one

• ChemBase编号: 214876
• 分子式: C28H37NO4
• 平均质量: 451.59768
• 单一同位素质量: 451.27225867
• SMILES: C1(=O)c2c(cc(cc2OC)OC)/C=C/CCCC(NCCc2ccccc2)CCC[C@@H](O1)C
• Canonical SMILES: COc1cc2/C=C/CCCC(CCC[C@@H](OC(=O)c2c(c1)OC)C)NCCc1ccccc1
• InChI: InChI=1S/C28H37NO4/c1-21-11-10-16-24(29-18-17-22-12-6-4-7-13-22)15-9-5-8-14-23-19-25(31-2)20-26(32-3)27(23)28(30)33-21/h4,6-8,12-14,19-21,24,29H,5,9-11,15-18H2,1-3H3/b14-8+/t21-,24?/m0/s1
• InChIKey: KMRHQMFLUGSDOX-OHLVZALKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-14,16-dimethoxy-3-methyl-7-[(2-phenylethyl)amino]-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one
• IUPAC传统名: (3S)-14,16-dimethoxy-3-methyl-7-[(2-phenylethyl)amino]-3,4,5,6,7,8,9,10-octahydro-2-benzoxacyclotetradecin-1-one

登记号

• PubChem SID: 164270786
• PubChem CID: 16405541

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9112003
• LogD (pH = 7.4): 3.2259266
• Log P: 6.147286
• 摩尔折射率: 134.1319 cm^3
• 极化性: 52.044052 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds