(1R,3R,4S,5S,13S,14R)-3-[(2S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione

• ChemBase编号: 125907
• 分子式: C32H47BrO10
• 平均质量: 671.61358
• 单一同位素质量: 670.2352597
• SMILES: C[C@@H](O)C1CC(=O)O[C@H]2C[C@@]3(C(C[C@H]([C@@](CC(=O)O1)(O)O3)C)(C)C)O[C@@H]([C@H]2C)[C@@H](C)CCC(OC)c1c(Br)ccc(O)c1
• Canonical SMILES: COC(c1cc(O)ccc1Br)CC[C@@H]([C@H]1O[C@]23C[C@@H]([C@@H]1C)OC(=O)CC(OC(=O)C[C@@](O2)(O)[C@@H](CC3(C)C)C)[C@H](O)C)C
• InChI: InChI=1S/C32H47BrO10/c1-17(8-11-24(39-7)22-12-21(35)9-10-23(22)33)29-19(3)26-15-32(42-29)30(5,6)14-18(2)31(38,43-32)16-28(37)40-25(20(4)34)13-27(36)41-26/h9-10,12,17-20,24-26,29,34-35,38H,8,11,13-16H2,1-7H3/t17-,18+,19-,20+,24?,25?,26-,29+,31-,32+/m0/s1
• InChIKey: RHJPBGWFGOAEID-KDDUYXKSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3R,4S,5S,13S,14R)-3-[(2S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.1^1,^5]octadecane-7,11-dione
• IUPAC传统名: aplysiatoxin
• 别名: Aplysiatoxin; Aplysiatoxin

登记号

• CAS号: 52659-57-1
• PubChem SID: 162220251
• PubChem CID: 40465; 71308156
• Chemspider ID: 10282349
• 维基百科标题: Aplysiatoxin

理论计算性质

• Acid pKa: 8.917008
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 6.0350456
• LogD (pH = 7.4): 6.02228
• Log P: 6.0352106
• 摩尔折射率: 159.7133 cm^3
• 极化性: 64.39337 Å^3
• 极化表面积: 140.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false