(1Z)-7-[(8Z)-1,6-dihydroxy-3-methyl-7-oxo-8-({[(1S)-1-phenylethyl]amino}methylidene)-5-(propan-2-yl)-7,8-dihydronaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-({[(1S)-1-phenylethyl]amino}methylidene)-4-(propan-2-yl)-1,2-dihydronaphthalen-2-one

• ChemBase编号: 184764
• 分子式: C46H48N2O6
• 平均质量: 724.88312
• 单一同位素质量: 724.35123727
• SMILES: C\1(=C\N[C@H](c2ccccc2)C)/c2c(C(=C(C1=O)O)C(C)C)cc(c(c1c(c3/C(=C/N[C@H](c4ccccc4)C)/C(=O)C(=C(c3cc1C)C(C)C)O)O)c2O)C
• Canonical SMILES: CC(C1=C(O)C(=O)/C(=C\N[C@H](c2ccccc2)C)/c2c1cc(C)c(c2O)c1c(C)cc2c(c1O)/C(=C/N[C@H](c1ccccc1)C)/C(=O)C(=C2C(C)C)O)C
• InChI: InChI=1S/C46H48N2O6/c1-23(2)35-31-19-25(5)37(43(51)39(31)33(41(49)45(35)53)21-47-27(7)29-15-11-9-12-16-29)38-26(6)20-32-36(24(3)4)46(54)42(50)34(40(32)44(38)52)22-48-28(8)30-17-13-10-14-18-30/h9-24,27-28,47-48,51-54H,1-8H3/b33-21-,34-22-/t27-,28-/m0/s1
• InChIKey: QZMZXIWBPGRBOD-GDXVNCRLSA-N

名称和登记号

名称

• IUPAC标准名: (1Z)-7-[(8Z)-1,6-dihydroxy-3-methyl-7-oxo-8-({[(1S)-1-phenylethyl]amino}methylidene)-5-(propan-2-yl)-7,8-dihydronaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-({[(1S)-1-phenylethyl]amino}methylidene)-4-(propan-2-yl)-1,2-dihydronaphthalen-2-one
• IUPAC传统名: (1Z)-7-[(8Z)-1,6-dihydroxy-5-isopropyl-3-methyl-7-oxo-8-({[(1S)-1-phenylethyl]amino}methylidene)naphthalen-2-yl]-3,8-dihydroxy-4-isopropyl-6-methyl-1-({[(1S)-1-phenylethyl]amino}methylidene)naphthalen-2-one

登记号

• PubChem SID: 164240674
• PubChem CID: 16396079

理论计算性质

• Acid pKa: 7.474631
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): 9.638159
• LogD (pH = 7.4): 9.35569
• Log P: 9.644105
• 摩尔折射率: 218.1084 cm^3
• 极化性: 83.574974 Å^3
• 极化表面积: 139.12 Å^2
• 可自由旋转的化学键: 8
• 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