(1S,4S,5S,6R,9R,10S,13R)-10-hydroxy-5,9-dimethyl-14-methylidene-6-{[(2E)-3-phenylprop-2-enoyl]oxy}tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

• ChemBase编号: 305786
• 分子式: C29H36O5
• 平均质量: 464.59314
• 单一同位素质量: 464.25627425
• SMILES: C1[C@H]([C@]([C@@H]2[C@@](C1)([C@]1([C@]3(CC2)CC(=C)[C@@H](CC1)C3)O)C)(C(=O)O)C)OC(=O)/C=C/c1ccccc1
• Canonical SMILES: O=C(O[C@@H]1CC[C@@]2([C@@H]([C@]1(C)C(=O)O)CC[C@]13[C@@]2(O)CC[C@@H](C1)C(=C)C3)C)/C=C/c1ccccc1
• InChI: InChI=1S/C29H36O5/c1-19-17-28-15-12-22-26(2,29(28,33)16-11-21(19)18-28)14-13-23(27(22,3)25(31)32)34-24(30)10-9-20-7-5-4-6-8-20/h4-10,21-23,33H,1,11-18H2,2-3H3,(H,31,32)/b10-9+/t21?,22-,23+,26+,27-,28+,29+/m0/s1
• InChIKey: JZOCBKSMVFBSKG-GVUXBYHOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S,5S,6R,9R,10S,13R)-10-hydroxy-5,9-dimethyl-14-methylidene-6-{[(2E)-3-phenylprop-2-enoyl]oxy}tetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecane-5-carboxylic acid
• IUPAC传统名: (1S,4S,5S,6R,9R,10S,13R)-10-hydroxy-5,9-dimethyl-14-methylidene-6-{[(2E)-3-phenylprop-2-enoyl]oxy}tetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecane-5-carboxylic acid
• 别名: ent-3β-Cinnamoyloxy-9α- hydroxykaur-16-en-19-oic acid; 3α-Cinnamoyloxypterokaurene L3

登记号

• CAS号: 79406-13-6

理论计算性质

• Acid pKa: 4.3625684
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.441217
• LogD (pH = 7.4): 2.69088
• Log P: 5.607518
• 摩尔折射率: 129.8209 cm^3
• 极化性: 51.25388 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder