(1R,2R,5S,8R,9S,14R,17S)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl acetate

• ChemBase编号: 188503
• 分子式: C32H52O3
• 平均质量: 484.75348
• 单一同位素质量: 484.39164552
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C([C@@H](OC(=O)C)CC4)(C)C)CC3)C)CCC1[C@@H]1[C@H](C(=C)C)CC[C@@]1(CC2)CO)C)C
• Canonical SMILES: OC[C@@]12CC[C@H]([C@H]2C2[C@](CC1)(C)[C@]1(C)CCC3[C@](C1CC2)(C)CC[C@@H](C3(C)C)OC(=O)C)C(=C)C
• InChI: InChI=1S/C32H52O3/c1-20(2)22-11-16-32(19-33)18-17-30(7)23(27(22)32)9-10-25-29(6)14-13-26(35-21(3)34)28(4,5)24(29)12-15-31(25,30)8/h22-27,33H,1,9-19H2,2-8H3/t22-,23?,24?,25?,26-,27-,29-,30+,31+,32+/m0/s1
• InChIKey: XUDTWJGGQFHXCR-WCAXLBJISA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,5S,8R,9S,14R,17S)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-17-yl acetate
• IUPAC传统名: (1R,2R,5S,8R,9S,14R,17S)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-17-yl acetate

登记号

• PubChem SID: 164244413
• PubChem CID: 16397114

理论计算性质

• Acid pKa: 18.849607
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.608401
• LogD (pH = 7.4): 6.608401
• Log P: 6.608401
• 摩尔折射率: 141.8345 cm^3
• 极化性: 57.177124 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Genuine Natural Compounds