(1'S,2R,4'S,5R,7'S,8'R,9'S,13'R,16'R,18'R)-18'-hydroxy-5,7',9',13'-tetramethyl-19'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosane]-16'-yl acetate

• ChemBase编号: 206006
• 分子式: C29H44O6
• 平均质量: 488.65606
• 单一同位素质量: 488.31378913
• SMILES: [C@@]12(C([C@H]3C([C@@]4([C@@](C(=O)C3)(C[C@H](OC(=O)C)CC4)O)C)CC2)C[C@H]2[C@@H]1[C@@H]([C@@]1(O2)OC[C@@H](CC1)C)C)C
• Canonical SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2(C(C1)[C@@H]1CC(=O)[C@@]3([C@](C1CC2)(C)CC[C@H](C3)OC(=O)C)O)C
• InChI: InChI=1S/C29H44O6/c1-16-6-11-29(33-15-16)17(2)25-23(35-29)13-22-20-12-24(31)28(32)14-19(34-18(3)30)7-10-27(28,5)21(20)8-9-26(22,25)4/h16-17,19-23,25,32H,6-15H2,1-5H3/t16-,17+,19-,20-,21?,22?,23+,25+,26+,27-,28+,29-/m1/s1
• InChIKey: QQQWWULPCZSUFF-YMCJODHKSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2R,4'S,5R,7'S,8'R,9'S,13'R,16'R,18'R)-18'-hydroxy-5,7',9',13'-tetramethyl-19'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane]-16'-yl acetate
• IUPAC传统名: (1'S,2R,4'S,5R,7'S,8'R,9'S,13'R,16'R,18'R)-18'-hydroxy-5,7',9',13'-tetramethyl-19'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane]-16'-yl acetate

登记号

• PubChem SID: 164261916
• PubChem CID: 16401496

理论计算性质

• Acid pKa: 12.605766
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0305405
• LogD (pH = 7.4): 4.030538
• Log P: 4.0305405
• 摩尔折射率: 130.5911 cm^3
• 极化性: 52.633717 Å^3
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Genuine Natural Compounds