(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosan]-18'-en-16'-ol

• ChemBase编号: 119008
• 分子式: C27H42O3
• 平均质量: 414.62058
• 单一同位素质量: 414.3133952
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@@H](CC4)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@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@H](C3)O)C
• InChI: InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19-,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
• InChIKey: WQLVFSAGQJTQCK-RFKRAQKKSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'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]icosan]-18'-en-16'-ol
• IUPAC传统名: (1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'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]icosan]-18'-en-16'-ol
• 别名: (2'R,4R,5'R,6aR,6bS,8aS,8bR,9S,11aS,12aS,12bS)-5',6a,8a,9-tetramethyl-1,3,3',4,4',5,5',6,6a,6b,6',7,8,8a,8b,9,11a,12,12a,12b-icosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-pyran]-4-ol

登记号

• PubChem SID: 162107375
• PubChem CID: 12304506

理论计算性质

• Acid pKa: 18.20429
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.927305
• LogD (pH = 7.4): 4.927305
• Log P: 4.927305
• 摩尔折射率: 120.2659 cm^3
• 极化性: 47.84818 Å^3
• 极化表面积: 38.69 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true