(1S,4S,5R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione

• ChemBase编号: 304052
• 分子式: C20H24O7
• 平均质量: 376.40036
• 单一同位素质量: 376.15220311
• SMILES: C1(=O)C=C([C@H]2[C@]([C@@H]1O)([C@@H]1[C@@]34[C@@H](C2)OC(=O)C[C@H]3C(=C)[C@H]([C@]1(OC4)O)O)C)C
• Canonical SMILES: O=C1O[C@@H]2C[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]42[C@@H](C1)C(=C)[C@H]([C@]3(OC4)O)O)C)O)C
• InChI: InChI=1S/C20H24O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,10-11,13,15-17,23-25H,2,5-7H2,1,3H3/t10-,11-,13+,15+,16+,17+,18+,19+,20+/m0/s1
• InChIKey: WBBVXGHSWZIJST-LVDWTMBPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S,5R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.0^1,^7.0^4,^1^9.0^1^3,^1^8]nonadec-14-ene-9,16-dione
• IUPAC传统名: (1S,4S,5R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.0^1,^7.0^4,^1^9.0^1^3,^1^8]nonadec-14-ene-9,16-dione
• 别名: Ailanthone

登记号

• CAS号: 981-15-7

理论计算性质

• Acid pKa: 10.820432
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.253272
• LogD (pH = 7.4): -0.25343466
• Log P: -0.2532699
• 摩尔折射率: 92.6566 cm^3
• 极化性: 36.949047 Å^3
• 极化表面积: 113.29 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: Powder