(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-(propan-2-yl)-1,4,4b,5,6,7,8,8a,9,10-decahydrophenanthrene-1,4,7-trione

• ChemBase编号: 304906
• 分子式: C20H26O4
• 平均质量: 330.41804
• 单一同位素质量: 330.18310931
• SMILES: C1C(=O)[C@@]([C@H]2[C@](C1)(C1=C(CC2)C(=O)C(=CC1=O)C(C)C)C)(CO)C
• Canonical SMILES: OC[C@@]1(C)C(=O)CC[C@]2([C@H]1CCC1=C2C(=O)C=C(C1=O)C(C)C)C
• InChI: InChI=1S/C20H26O4/c1-11(2)13-9-14(22)17-12(18(13)24)5-6-15-19(17,3)8-7-16(23)20(15,4)10-21/h9,11,15,21H,5-8,10H2,1-4H3/t15-,19+,20-/m1/s1
• InChIKey: RYYRZMIBKOKIRO-UIAACRFSSA-N

名称和登记号

名称

• IUPAC标准名: (4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-(propan-2-yl)-1,4,4b,5,6,7,8,8a,9,10-decahydrophenanthrene-1,4,7-trione
• IUPAC传统名: (4bS,8S,8aR)-8-(hydroxymethyl)-2-isopropyl-4b,8-dimethyl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione
• 别名: 19-Hydroxy-8,12-abietadiene-3,11,14-trione; Triptoquinone B

登记号

• CAS号: 142937-50-6

理论计算性质

• Acid pKa: 14.954356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.306273
• LogD (pH = 7.4): 3.306273
• Log P: 3.306273
• 摩尔折射率: 93.1132 cm^3
• 极化性: 35.73965 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder