4',5',7,8,17'-pentahydroxy-1,2-dihydro-14'-oxaspiro[cyclopenta[a]naphthalene-3,12'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-1'(17'),2',4',6',8',10',15'-heptaene-1,13'-dione

• ChemBase编号: 305837
• 分子式: C28H16O8
• 平均质量: 480.42184
• 单一同位素质量: 480.08451747
• SMILES: c1(c(cc2c(c1)c1c(cc2)c2c(cc1O)OC(=O)C12CC(=O)c2c1ccc1c2cc(c(c1)O)O)O)O
• Canonical SMILES: Oc1cc2ccc3c(c2cc1O)C(=O)CC13C(=O)Oc2c1c1ccc3c(c1c(c2)O)cc(c(c3)O)O
• InChI: InChI=1S/C28H16O8/c29-17-5-11-1-3-13-24(14(11)7-19(17)31)21(33)9-23-26(13)28(27(35)36-23)10-22(34)25-15-8-20(32)18(30)6-12(15)2-4-16(25)28/h1-9,29-33H,10H2
• InChIKey: XESVOVUCORQWQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4',5',7,8,17'-pentahydroxy-1,2-dihydro-14'-oxaspiro[cyclopenta[a]naphthalene-3,12'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-1'(17'),2',4',6',8',10',15'-heptaene-1,13'-dione
• IUPAC传统名: 4',5',7,8,17'-pentahydroxy-2H-14'-oxaspiro[cyclopenta[a]naphthalene-3,12'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-1'(17'),2',4',6',8',10',15'-heptaene-1,13'-dione
• 别名: BBP02461

理论计算性质

• Acid pKa: 8.192631
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 4.029454
• LogD (pH = 7.4): 3.963282
• Log P: 4.030329
• 摩尔折射率: 128.1849 cm^3
• 极化性: 52.150284 Å^3
• 极化表面积: 144.52 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Yellow powder