(4R,5R,6R)-tetracyclo[8.8.0.0^{2,7}.0^{13,18}]octadeca-1,7,9,11,13,15,17-heptaene-4,5,6-triol

• ChemBase编号: 5123
• 分子式: C18H16O3
• 平均质量: 280.31784
• 单一同位素质量: 280.10994437
• SMILES: C1[C@@H](O)[C@@H](O)[C@H](O)c2ccc3ccc4ccccc4c3c12
• Canonical SMILES: O[C@@H]1Cc2c([C@H]([C@@H]1O)O)ccc1c2c2ccccc2cc1
• InChI: InChI=1S/C18H16O3/c19-15-9-14-13(17(20)18(15)21)8-7-11-6-5-10-3-1-2-4-12(10)16(11)14/h1-8,15,17-21H,9H2/t15-,17-,18-/m1/s1
• InChIKey: WCUHTHVUZQCBTI-KBAYOESNSA-N

名称和登记号

名称

• IUPAC标准名: (4R,5R,6R)-tetracyclo[8.8.0.0^{2,7}.0^{13,18}]octadeca-1,7,9,11,13,15,17-heptaene-4,5,6-triol
• IUPAC传统名: (4R,5R,6R)-tetracyclo[8.8.0.0^{2,7}.0^{13,18}]octadeca-1,7,9,11,13,15,17-heptaene-4,5,6-triol
• 别名: (1S)-1,2,3,4-TETRAHYDRO-BENZO[C]PHENANTHRENE-2,3,4-TRIOL

登记号

• PubChem SID: 99443950; 160968553
• PubChem CID: 5287834

理论计算性质

JChem

• Acid pKa: 12.875923
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0238352
• LogD (pH = 7.4): 2.0238338
• Log P: 2.0238352
• 摩尔折射率: 80.6791 cm^3
• 极化性: 33.817787 Å^3
• 极化表面积: 60.69 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.95
• LOG S: -3.62
• 溶解度: 6.74e-02 g/l

详细说明

DrugBank - DB07479

Drug information: experimental