(1'S,2R,4'S,5R,7'S,8'R,9'S,13'R,15'R,16'R,18'R,19'R)-16'-(benzoyloxy)-18',19'-dihydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosane]-15'-yl benzoate

• ChemBase编号: 206626
• 分子式: C41H52O8
• 平均质量: 672.84678
• 单一同位素质量: 672.36621862
• SMILES: [C@@]12([C@](C[C@H]([C@@H](C2)OC(=O)c2ccccc2)OC(=O)c2ccccc2)([C@@H](C[C@H]2C3[C@@]([C@@H]4[C@@H](O[C@]5([C@H]4C)OC[C@@H](CC5)C)C3)(CCC12)C)O)O)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]1C[C@@H](O)[C@@]3([C@](C1CC2)(C)C[C@H]([C@@H](C3)OC(=O)c1ccccc1)OC(=O)c1ccccc1)O)C
• InChI: InChI=1S/C41H52O8/c1-24-15-18-41(46-23-24)25(2)35-31(49-41)20-30-28-19-34(42)40(45)22-33(48-37(44)27-13-9-6-10-14-27)32(47-36(43)26-11-7-5-8-12-26)21-39(40,4)29(28)16-17-38(30,35)3/h5-14,24-25,28-35,42,45H,15-23H2,1-4H3/t24-,25+,28-,29?,30?,31+,32-,33-,34-,35+,38+,39-,40+,41-/m1/s1
• InChIKey: ACEISPCSJSPBDG-NREBQHRESA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2R,4'S,5R,7'S,8'R,9'S,13'R,15'R,16'R,18'R,19'R)-16'-(benzoyloxy)-18',19'-dihydroxy-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]-15'-yl benzoate
• IUPAC传统名: (1'S,2R,4'S,5R,7'S,8'R,9'S,13'R,15'R,16'R,18'R,19'R)-16'-(benzoyloxy)-18',19'-dihydroxy-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]-15'-yl benzoate

登记号

• PubChem SID: 164262536
• PubChem CID: 16401648

理论计算性质

• Acid pKa: 13.284507
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 6.9415836
• LogD (pH = 7.4): 6.941583
• Log P: 6.9415836
• 摩尔折射率: 183.2674 cm^3
• 极化性: 73.06428 Å^3
• 极化表面积: 111.52 Å^2
• 可自由旋转的化学键: 6
• 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