(1'S,2'R,7'R,9'S,11'R,12'S,14'R,16'S)-3-(acetyloxy)-2',3,14',16'-tetramethyl-8'-oxaspiro[oxirane-2,15'-pentacyclo[9.7.0.02,7.07,9.012,16]octadecane]-5'-yl acetate

• ChemBase编号: 208253
• 分子式: C26H38O6
• 平均质量: 446.57632
• 单一同位素质量: 446.26683894
• SMILES: C12(C(O1)(OC(=O)C)C)[C@@]1([C@H]([C@H]3[C@@H]([C@@]4([C@]5(O[C@H]5C3)CC(OC(=O)C)CC4)C)CC1)C[C@H]2C)C
• Canonical SMILES: CC(=O)OC1CC[C@]2([C@@]3(C1)O[C@H]3C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H](C12OC1(C)OC(=O)C)C)C)C
• InChI: InChI=1S/C26H38O6/c1-14-11-20-18-12-21-25(31-21)13-17(29-15(2)27)7-9-22(25,4)19(18)8-10-23(20,5)26(14)24(6,32-26)30-16(3)28/h14,17-21H,7-13H2,1-6H3/t14-,17?,18-,19+,20+,21+,22-,23+,24?,25+,26?/m1/s1
• InChIKey: MGAZFFQYKGEHGK-GHDFWDKKSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2'R,7'R,9'S,11'R,12'S,14'R,16'S)-3-(acetyloxy)-2',3,14',16'-tetramethyl-8'-oxaspiro[oxirane-2,15'-pentacyclo[9.7.0.0^2,^7.0^7,^9.0^1^2,^1^6]octadecane]-5'-yl acetate
• IUPAC传统名: (1'S,2'R,7'R,9'S,11'R,12'S,14'R,16'S)-3-(acetyloxy)-2',3,14',16'-tetramethyl-8'-oxaspiro[oxirane-2,15'-pentacyclo[9.7.0.0^2,^7.0^7,^9.0^1^2,^1^6]octadecane]-5'-yl acetate

登记号

• PubChem SID: 164264163
• PubChem CID: 16402159

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5848958
• LogD (pH = 7.4): 3.5848958
• Log P: 3.5848958
• 摩尔折射率: 115.4652 cm^3
• 极化性: 47.196796 Å^3
• 极化表面积: 77.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds