methyl (1S,3S,6R,7R,8S,11R,12S,15R,16S,19R,21R)-1,8,19-trihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-7-carboxylate

• ChemBase编号: 304760
• 分子式: C31H52O5
• 平均质量: 504.74158
• 单一同位素质量: 504.38147476
• 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](CC1)O)(C)C)C)O)C)(C(=O)OC)C)O
• Canonical SMILES: COC(=O)[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@](C1)(O)CC[C@@H]1[C@]2(C)CC[C@H](C1(C)C)O)C)C
• InChI: InChI=1S/C31H52O5/c1-26(2)19-11-17-31(35)18-27(3)14-10-21-29(5,16-13-24(33)30(21,6)25(34)36-7)20(27)8-9-22(31)28(19,4)15-12-23(26)32/h19-24,32-33,35H,8-18H2,1-7H3/t19-,20-,21+,22+,23+,24-,27-,28-,29+,30+,31-/m0/s1
• InChIKey: IRNOHXRZUDDANQ-CTAYXRTRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,3S,6R,7R,8S,11R,12S,15R,16S,19R,21R)-1,8,19-trihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.0^3,^1^2.0^6,^1^1.0^1^6,^2^1]tricosane-7-carboxylate
• IUPAC传统名: methyl (1S,3S,6R,7R,8S,11R,12S,15R,16S,19R,21R)-1,8,19-trihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.0^3,^1^2.0^6,^1^1.0^1^6,^2^1]tricosane-7-carboxylate
• 别名: Lycernuic acid E methyl ester; BBP01032

理论计算性质

• Acid pKa: 14.453826
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.8227625
• LogD (pH = 7.4): 4.822764
• Log P: 4.822764
• 摩尔折射率: 140.7901 cm^3
• 极化性: 56.803745 Å^3
• 极化表面积: 86.99 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