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

• ChemBase编号: 190126
• 分子式: C46H44N2O8
• 平均质量: 752.85016
• 单一同位素质量: 752.30976638
• SMILES: C\1(=C\Nc2ccc(C(=O)C)cc2)/c2c(C(=C(C1=O)O)C(C)C)cc(c(c1c(c3/C(=C/Nc4ccc(C(=O)C)cc4)/C(=O)C(=C(c3cc1C)C(C)C)O)O)c2O)C
• Canonical SMILES: CC(C1=C(O)C(=O)/C(=C\Nc2ccc(cc2)C(=O)C)/c2c1cc(C)c(c2O)c1c(C)cc2c(c1O)/C(=C/Nc1ccc(cc1)C(=O)C)/C(=O)C(=C2C(C)C)O)C
• InChI: InChI=1S/C46H44N2O8/c1-21(2)35-31-17-23(5)37(43(53)39(31)33(41(51)45(35)55)19-47-29-13-9-27(10-14-29)25(7)49)38-24(6)18-32-36(22(3)4)46(56)42(52)34(40(32)44(38)54)20-48-30-15-11-28(12-16-30)26(8)50/h9-22,47-48,53-56H,1-8H3/b33-19-,34-20-
• InChIKey: TXQYWGDKCCXXID-NBDJWBGESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246036
• PubChem CID: 5913438

理论计算性质

• Acid pKa: 7.460569
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): 7.7504025
• LogD (pH = 7.4): 7.4581037
• Log P: 7.7551084
• 摩尔折射率: 223.968 cm^3
• 极化性: 83.64652 Å^3
• 极化表面积: 173.26 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: Derivatives & analogs of Natural Compounds