(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 4-methoxybenzoate

• ChemBase编号: 185000
• 分子式: C35H50O5
• 平均质量: 550.7685
• 单一同位素质量: 550.3658247
• SMILES: [C@@]12(C([C@H]3C([C@@]4([C@H](C[C@H](OC(=O)c5ccc(cc5)OC)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: COc1ccc(cc1)C(=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/C35H50O5/c1-21-12-17-35(38-20-21)22(2)31-30(40-35)19-29-27-11-8-24-18-26(39-32(36)23-6-9-25(37-5)10-7-23)13-15-33(24,3)28(27)14-16-34(29,31)4/h6-7,9-10,21-22,24,26-31H,8,11-20H2,1-5H3/t21-,22+,24+,26-,27-,28?,29?,30+,31+,33+,34+,35-/m1/s1
• InChIKey: HSPBTZRUYDLHGR-MBBAIRNESA-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 4-methoxybenzoate
• 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 4-methoxybenzoate

登记号

• PubChem SID: 164240910
• PubChem CID: 16396152

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 7.6705136
• LogD (pH = 7.4): 7.6705136
• Log P: 7.6705136
• 摩尔折射率: 155.7011 cm^3
• 极化性: 62.157944 Å^3
• 极化表面积: 53.99 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