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

• ChemBase编号: 182468
• 分子式: C35H58O4
• 平均质量: 542.83262
• 单一同位素质量: 542.43351034
• SMILES: [C@@]12(C([C@H]3C([C@@]4([C@H](C[C@H](OC(=O)CCCCCCC)CC4)CC3)C)CC2)C[C@H]2[C@@H]1[C@@H]([C@@]1(O2)OC[C@@H](CC1)C)C)C
• Canonical SMILES: CCCCCCCC(=O)O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1C2CC[C@]2(C1C[C@H]1[C@@H]2[C@H](C)[C@]2(O1)CC[C@H](CO2)C)C)C
• InChI: InChI=1S/C35H58O4/c1-6-7-8-9-10-11-31(36)38-26-15-17-33(4)25(20-26)12-13-27-28(33)16-18-34(5)29(27)21-30-32(34)24(3)35(39-30)19-14-23(2)22-37-35/h23-30,32H,6-22H2,1-5H3/t23-,24+,25+,26-,27-,28?,29?,30+,32+,33+,34+,35-/m1/s1
• InChIKey: CWJKYZBNMBLVGW-MMWJRYETSA-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'S,16'R,18'S)-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]-16'-yl octanoate
• IUPAC传统名: (1'R,2R,4'S,5R,7'S,8'R,9'S,13'S,16'R,18'S)-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]-16'-yl octanoate

登记号

• PubChem SID: 164238378
• PubChem CID: 16395461

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 8.69739
• LogD (pH = 7.4): 8.69739
• Log P: 8.69739
• 摩尔折射率: 156.1993 cm^3
• 极化性: 62.96951 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 8
• 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