(1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl acetate

• ChemBase编号: 305171
• 分子式: C32H50O5
• 平均质量: 514.7364
• 单一同位素质量: 514.3658247
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@]3([C@H](C1)O)[C@H]1[C@@](CC2)(CCC(C1)(C)C)C(=O)O3)C)C)C)(C)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C[C@H](O)[C@]23[C@@]1(C)CC[C@@]1([C@H]3CC(C)(C)CC1)C(=O)O2)C)C
• InChI: InChI=1S/C32H50O5/c1-19(33)36-24-10-11-28(6)20(27(24,4)5)9-12-29(7)21(28)17-23(34)32-22-18-26(2,3)13-15-31(22,25(35)37-32)16-14-30(29,32)8/h20-24,34H,9-18H2,1-8H3/t20-,21+,22+,23-,24-,28-,29+,30-,31-,32+/m0/s1
• InChIKey: SFSFDBPTPLSWRM-KXNUYETHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.0^1,^1^8.0^4,^1^7.0^5,^1^4.0^8,^1^3]tetracosan-10-yl acetate
• IUPAC传统名: (1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.0^1,^1^8.0^4,^1^7.0^5,^1^4.0^8,^1^3]tetracosan-10-yl acetate
• 别名: 3-Acetoxy-12-hydroxyoleanan-28,13-olide; 3-O-Acetyloleanderolide

登记号

• CAS号: 62498-83-3

理论计算性质

• Acid pKa: 13.93209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.94976
• LogD (pH = 7.4): 5.9497595
• Log P: 5.94976
• 摩尔折射率: 141.2464 cm^3
• 极化性: 57.4439 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder