(1'S,2R,2'S,4'S,7'S,8'R,9'S,12'S,13'R,16'R,18'S)-5,7',9',13',19'-pentamethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosane]-16',18'-diol

• ChemBase编号: 180698
• 分子式: C28H46O4
• 平均质量: 446.66244
• 单一同位素质量: 446.33960995
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@@](C(C3)C)(C[C@@H](CC4)O)O)C)CC2)C[C@H]2[C@@H]1[C@@H]([C@@]1(O2)OCC(CC1)C)C)C
• Canonical SMILES: CC1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC(C)[C@@]3([C@]([C@H]1CC2)(C)CC[C@H](C3)O)O)C
• InChI: InChI=1S/C28H46O4/c1-16-6-11-28(31-15-16)18(3)24-23(32-28)13-22-20-12-17(2)27(30)14-19(29)7-10-26(27,5)21(20)8-9-25(22,24)4/h16-24,29-30H,6-15H2,1-5H3/t16?,17?,18-,19+,20+,21-,22-,23-,24-,25-,26+,27-,28+/m0/s1
• InChIKey: KEOLCBLQBIWDBI-NLJLYPSASA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2R,2'S,4'S,7'S,8'R,9'S,12'S,13'R,16'R,18'S)-5,7',9',13',19'-pentamethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane]-16',18'-diol
• IUPAC传统名: (1'S,2R,2'S,4'S,7'S,8'R,9'S,12'S,13'R,16'R,18'S)-5,7',9',13',19'-pentamethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane]-16',18'-diol

登记号

• PubChem SID: 164236608
• PubChem CID: 16395034

理论计算性质

• Acid pKa: 14.072444
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.465764
• LogD (pH = 7.4): 4.465764
• Log P: 4.465764
• 摩尔折射率: 125.372 cm^3
• 极化性: 50.54848 Å^3
• 极化表面积: 58.92 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Genuine Natural Compounds