(1S,2S,6S,10R,11S,14S,15R,18R,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid

• ChemBase编号: 305596
• 分子式: C35H52O6
• 平均质量: 568.78378
• 单一同位素质量: 568.37638938
• SMILES: C1[C@]2(C([C@H]3[C@](C1)([C@@H]1[C@@](CC3)([C@]3(C(=CC1)[C@H]1[C@@](CC3)([C@@H](CC(C1)(C)C)OC(=O)/C(=C\C)/C)C(=O)O)C)C)CO2)(C)C)O
• Canonical SMILES: C/C=C(\C(=O)O[C@@H]1CC(C)(C)C[C@@H]2[C@]1(CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@]32CC[C@@](C1(C)C)(OC3)O)C)C(=O)O)/C
• InChI: InChI=1S/C35H52O6/c1-9-21(2)27(36)41-26-19-29(3,4)18-23-22-10-11-25-32(8,31(22,7)14-16-34(23,26)28(37)38)13-12-24-30(5,6)35(39)17-15-33(24,25)20-40-35/h9-10,23-26,39H,11-20H2,1-8H3,(H,37,38)/b21-9-/t23-,24-,25-,26+,31+,32+,33+,34-,35-/m0/s1
• InChIKey: RSKOPEQHBSFOLQ-OTHZFUNLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,6S,10R,11S,14S,15R,18R,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-21-oxahexacyclo[18.2.2.0^1,^1^8.0^2,^1^5.0^5,^1^4.0^6,^1^1]tetracos-4-ene-11-carboxylic acid
• IUPAC传统名: (1S,2S,6S,10R,11S,14S,15R,18R,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-21-oxahexacyclo[18.2.2.0^1,^1^8.0^2,^1^5.0^5,^1^4.0^6,^1^1]tetracos-4-ene-11-carboxylic acid
• 别名: Camaric acid

登记号

• CAS号: 146450-83-1

理论计算性质

• Acid pKa: 4.4623423
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.9651446
• LogD (pH = 7.4): 4.2003045
• Log P: 7.0395064
• 摩尔折射率: 158.8121 cm^3
• 极化性: 62.926292 Å^3
• 极化表面积: 93.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder