(1Z)-1-({[2-(furan-2-ylmethyl)cyclopentyl]amino}methylidene)-7-[(8Z)-8-({[2-(furan-2-ylmethyl)cyclopentyl]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: 181513
• 分子式: C50H56N2O8
• 平均质量: 812.98824
• 单一同位素质量: 812.40366676
• SMILES: C\1(=C\NC2C(Cc3occc3)CCC2)/c2c(C(=C(C1=O)O)C(C)C)cc(c(c1c(c3/C(=C/NC4C(Cc5occc5)CCC4)/C(=O)C(=C(c3cc1C)C(C)C)O)O)c2O)C
• Canonical SMILES: CC(C1=C(O)C(=O)/C(=C\NC2CCCC2Cc2ccco2)/c2c1cc(C)c(c2O)c1c(C)cc2c(c1O)/C(=C/NC1CCCC1Cc1ccco1)/C(=O)C(=C2C(C)C)O)C
• InChI: InChI=1S/C50H56N2O8/c1-25(2)39-33-19-27(5)41(47(55)43(33)35(45(53)49(39)57)23-51-37-15-7-11-29(37)21-31-13-9-17-59-31)42-28(6)20-34-40(26(3)4)50(58)46(54)36(44(34)48(42)56)24-52-38-16-8-12-30(38)22-32-14-10-18-60-32/h9-10,13-14,17-20,23-26,29-30,37-38,51-52,55-58H,7-8,11-12,15-16,21-22H2,1-6H3/b35-23-,36-24-
• InChIKey: DDRBNBPZMCJPOK-RXCNPGAZSA-N

名称和登记号

名称

• IUPAC标准名: (1Z)-1-({[2-(furan-2-ylmethyl)cyclopentyl]amino}methylidene)-7-[(8Z)-8-({[2-(furan-2-ylmethyl)cyclopentyl]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-({[2-(furan-2-ylmethyl)cyclopentyl]amino}methylidene)-7-[(8Z)-8-({[2-(furan-2-ylmethyl)cyclopentyl]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: 164237423
• PubChem CID: 5904788

理论计算性质

• Acid pKa: 7.4664254
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): 9.756721
• LogD (pH = 7.4): 9.472857
• Log P: 9.766782
• 摩尔折射率: 236.297 cm^3
• 极化性: 90.38963 Å^3
• 极化表面积: 165.4 Å^2
• 可自由旋转的化学键: 10
• 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