[(E)-[(7-{8-[(1E)-[(carbamothioylamino)imino]methyl]-1,6,7-trihydroxy-3-methyl-5-(propan-2-yl)naphthalen-2-yl}-2,3,8-trihydroxy-6-methyl-4-(propan-2-yl)naphthalen-1-yl)methylidene]amino]thiourea

• ChemBase编号: 181464
• 分子式: C32H36N6O6S2
• 平均质量: 664.79484
• 单一同位素质量: 664.2137749
• SMILES: c1(c2c(c3c(c(c(c(c3cc2C)C(C)C)O)O)/C=N/NC(=S)N)O)c(c2c(c(c(c(c2cc1C)C(C)C)O)O)/C=N/NC(=S)N)O
• Canonical SMILES: NC(=S)N/N=C/c1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(/C=N/NC(=S)N)c(c(c2C(C)C)O)O)C(C)C
• InChI: InChI=1S/C32H36N6O6S2/c1-11(2)19-15-7-13(5)21(27(41)23(15)17(25(39)29(19)43)9-35-37-31(33)45)22-14(6)8-16-20(12(3)4)30(44)26(40)18(24(16)28(22)42)10-36-38-32(34)46/h7-12,39-44H,1-6H3,(H3,33,37,45)(H3,34,38,46)/b35-9+,36-10+
• InChIKey: LXPBWWDMCLYBIR-DCACQNQGSA-N

名称和登记号

名称

• IUPAC标准名: [(E)-[(7-{8-[(1E)-[(carbamothioylamino)imino]methyl]-1,6,7-trihydroxy-3-methyl-5-(propan-2-yl)naphthalen-2-yl}-2,3,8-trihydroxy-6-methyl-4-(propan-2-yl)naphthalen-1-yl)methylidene]amino]thiourea
• IUPAC传统名: (E)-[(7-{8-[(1E)-[(carbamothioylamino)imino]methyl]-1,6,7-trihydroxy-5-isopropyl-3-methylnaphthalen-2-yl}-2,3,8-trihydroxy-4-isopropyl-6-methylnaphthalen-1-yl)methylidene]aminothiourea

登记号

• PubChem SID: 164237374
• PubChem CID: 6411859

理论计算性质

• Acid pKa: 8.236729
• 质子受体: 8
• 质子供体: 10
• LogD (pH = 5.5): 6.6781807
• LogD (pH = 7.4): 6.617731
• Log P: 6.678971
• 摩尔折射率: 190.7932 cm^3
• 极化性: 74.57249 Å^3
• 极化表面积: 222.2 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: Derivatives & analogs of Natural Compounds