[(1S,3S,6R,7S,8R,11R,12S,15R,16S,18R,19S,21R)-8,18,19-tris(acetyloxy)-1-hydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosan-7-yl]methyl acetate

• ChemBase编号: 304885
• 分子式: C38H60O9
• 平均质量: 660.8776
• 单一同位素质量: 660.4237335
• SMILES: C1[C@H]([C@@]([C@H]2[C@](C1)([C@@H]1[C@](CC2)(C)C[C@@]2([C@H](CC1)[C@@]1([C@@H](CC2)C([C@@H]([C@@H](C1)OC(=O)C)OC(=O)C)(C)C)C)O)C)(COC(=O)C)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@]1(C)[C@@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@](C1)(O)CC[C@@H]1[C@]2(C)C[C@@H](OC(=O)C)[C@H](C1(C)C)OC(=O)C)C)C)OC(=O)C
• InChI: InChI=1S/C38H60O9/c1-22(39)44-21-37(10)29-13-16-34(7)20-38(43)18-14-27-33(5,6)32(47-25(4)42)26(45-23(2)40)19-36(27,9)30(38)12-11-28(34)35(29,8)17-15-31(37)46-24(3)41/h26-32,43H,11-21H2,1-10H3/t26-,27+,28+,29-,30-,31-,32-,34+,35-,36+,37-,38+/m1/s1
• InChIKey: KWAQZVRYEOKBBP-RLYOJHKNSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,3S,6R,7S,8R,11R,12S,15R,16S,18R,19S,21R)-8,18,19-tris(acetyloxy)-1-hydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.0^3,^1^2.0^6,^1^1.0^1^6,^2^1]tricosan-7-yl]methyl acetate
• IUPAC传统名: [(1S,3S,6R,7S,8R,11R,12S,15R,16S,18R,19S,21R)-8,18,19-tris(acetyloxy)-1-hydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.0^3,^1^2.0^6,^1^1.0^1^6,^2^1]tricosan-7-yl]methyl acetate
• 别名: NPD-N; 3-Epiwightianol A tetraacetate

登记号

• CAS号: N

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.894003
• LogD (pH = 7.4): 4.8940043
• Log P: 4.8940043
• 摩尔折射率: 174.046 cm^3
• 极化性: 70.79502 Å^3
• 极化表面积: 125.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder