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

• ChemBase编号: 207651
• 分子式: C27H42O4
• 平均质量: 430.61998
• 单一同位素质量: 430.30830982
• SMILES: [C@@]12(C([C@H]3C([C@@]4([C@@H](C(=O)C3)C[C@H](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@@H]3[C@](C1CC2)(C)CC[C@@H](C3)O)C
• InChI: InChI=1S/C27H42O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-21,23-24,28H,5-14H2,1-4H3/t15-,16+,17+,18-,19?,20?,21-,23+,24+,25-,26+,27-/m1/s1
• InChIKey: WOJKRRDDERNLBU-DZJCZZHNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263561
• PubChem CID: 16401889

理论计算性质

• Acid pKa: 15.234295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4096346
• LogD (pH = 7.4): 4.4096346
• Log P: 4.4096346
• 摩尔折射率: 120.0832 cm^3
• 极化性: 48.16152 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Genuine Natural Compounds