(3R,6R,7S,8S,10R,11S,13S,16S,17R)-8-tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione

• ChemBase编号: 215920
• 分子式: C20H24O9
• 平均质量: 408.39916
• 单一同位素质量: 408.14203235
• SMILES: C123[C@]4([C@@]5([C@H](O3)OC(=O)[C@@H]5O)[C@@H](C[C@H]4OC2=O)C(C)(C)C)C[C@H]2[C@@]1([C@@H](C(=O)O2)C)O
• Canonical SMILES: O=C1O[C@@H]2[C@@]([C@@H]1C)(O)C13[C@]4(C2)[C@H](OC3=O)C[C@H]([C@@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C
• InChI: InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17-,18+,19-,20?/m1/s1
• InChIKey: FPUXKXIZEIDQKW-DWNSNSDUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,6R,7S,8S,10R,11S,13S,16S,17R)-8-tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^1,^1^1.0^3,^7.0^7,^1^1.0^1^3,^1^7]nonadecane-5,15,18-trione
• IUPAC传统名: (3R,6R,7S,8S,10R,11S,13S,16S,17R)-8-tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0^1,^1^1.0^3,^7.0^7,^1^1.0^1^3,^1^7]nonadecane-5,15,18-trione

登记号

• PubChem SID: 164271830
• PubChem CID: 16406429

理论计算性质

• Acid pKa: 11.767949
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.33678335
• LogD (pH = 7.4): 0.336765
• Log P: 0.3367836
• 摩尔折射率: 90.1745 cm^3
• 极化性: 37.710293 Å^3
• 极化表面积: 128.59 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds