(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosan]-18'-en-16'-yl butanoate

• ChemBase编号: 207871
• 分子式: C31H48O4
• 平均质量: 484.71042
• 单一同位素质量: 484.35526002
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@H](OC(=O)CCC)CC4)C)CC2)C[C@H]2[C@@H]1[C@@H]([C@@]1(O2)OC[C@@H](CC1)C)C)C
• Canonical SMILES: CCCC(=O)O[C@@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@H](CO2)C)C)C1)C
• InChI: InChI=1S/C31H48O4/c1-6-7-27(32)34-22-11-13-29(4)21(16-22)8-9-23-24(29)12-14-30(5)25(23)17-26-28(30)20(3)31(35-26)15-10-19(2)18-33-31/h8,19-20,22-26,28H,6-7,9-18H2,1-5H3/t19-,20+,22-,23-,24+,25+,26+,28+,29+,30+,31-/m1/s1
• InChIKey: YMEBDYSQHZKCMW-MSRYOSNVSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'R)-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]icosan]-18'-en-16'-yl butanoate
• IUPAC传统名: (1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'R)-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]icosan]-18'-en-16'-yl butanoate

登记号

• PubChem SID: 164263781
• PubChem CID: 16401962

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.5135355
• LogD (pH = 7.4): 6.5135355
• Log P: 6.5135355
• 摩尔折射率: 138.6453 cm^3
• 极化性: 55.35841 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds