3-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-4,8-dimethyl-7-[(pentamethylphenyl)methoxy]-2H-chromen-2-one

• ChemBase编号: 203310
• 分子式: C34H43NO5
• 平均质量: 545.70892
• 单一同位素质量: 545.31412348
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OCc1c(c(c(c(c1C)C)C)C)C)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C34H43NO5/c1-19-20(2)22(4)29(23(5)21(19)3)18-39-30-12-11-27-24(6)28(33(37)40-32(27)25(30)7)16-31(36)35-15-14-34(38)13-9-8-10-26(34)17-35/h11-12,26,38H,8-10,13-18H2,1-7H3/t26-,34-/m0/s1
• InChIKey: LKCRCQNKEYNMBD-JKFCTSDTSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-4,8-dimethyl-7-[(pentamethylphenyl)methoxy]-2H-chromen-2-one
• IUPAC传统名: 3-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-4,8-dimethyl-7-[(pentamethylphenyl)methoxy]chromen-2-one

登记号

• PubChem SID: 164259220
• PubChem CID: 16400662

理论计算性质

• Acid pKa: 14.286414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.471696
• LogD (pH = 7.4): 6.4716964
• Log P: 6.4716964
• 摩尔折射率: 159.4944 cm^3
• 极化性: 60.860474 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5
• 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