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

• ChemBase编号: 119387
• 分子式: C27H44O4
• 平均质量: 432.63586
• 单一同位素质量: 432.32395989
• SMILES: [C@@]12(C([C@H]3C([C@@]4([C@](C[C@H](CC4)O)(CC3)O)C)CC2)C[C@H]2[C@@H]1[C@@H]([C@@]1(O2)OC[C@@H](CC1)C)C)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]1CC[C@@]3([C@](C1CC2)(C)CC[C@@H](C3)O)O)C
• InChI: InChI=1S/C27H44O4/c1-16-5-12-27(30-15-16)17(2)23-22(31-27)13-21-19-7-11-26(29)14-18(28)6-10-25(26,4)20(19)8-9-24(21,23)3/h16-23,28-29H,5-15H2,1-4H3/t16-,17+,18+,19-,20?,21?,22+,23+,24+,25-,26-,27-/m1/s1
• InChIKey: STPSRYKELIQVSH-IKVKMYTFSA-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,16'S,18'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]icosane]-16',18'-diol
• IUPAC传统名: (1'S,2R,4'S,5R,7'S,8'R,9'S,13'R,16'S,18'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]icosane]-16',18'-diol
• 别名: (2aR,2'R,4S,5'R,6aR,8aS,8bR,9S,11aS,12bS)-5',6a,8a,9-tetramethyldocosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-pyran]-2a,4-diol

登记号

• PubChem SID: 162107560
• PubChem CID: 16394544

理论计算性质

• Acid pKa: 14.223986
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.100791
• LogD (pH = 7.4): 4.100791
• Log P: 4.100791
• 摩尔折射率: 120.9004 cm^3
• 极化性: 48.707554 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