(1R,2S,5R,8R,9R,10R,13R,14R,17R,19R)-17-hydroxy-1,5,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosane-2-carboxylic acid

• ChemBase编号: 157581
• 分子式: C30H48O3
• 平均质量: 456.70032
• 单一同位素质量: 456.3603454
• SMILES: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@@H]3[C@]4(CC[C@H](C([C@@H]4CC[C@]3([C@@]1(CC2)C(=O)O)C)(C)C)O)C)C
• Canonical SMILES: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C(=O)O)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C
• InChI: InChI=1S/C30H48O3/c1-18(2)19-10-13-27(5)16-17-30(25(32)33)20(24(19)27)8-9-22-28(6)14-12-23(31)26(3,4)21(28)11-15-29(22,30)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23+,24+,27+,28-,29+,30+/m0/s1
• InChIKey: CLOUCVRNYSHRCF-CHVGUTEKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,5R,8R,9R,10R,13R,14R,17R,19R)-17-hydroxy-1,5,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosane-2-carboxylic acid
• IUPAC传统名: (1R,2S,5R,8R,9R,10R,13R,14R,17R,19R)-17-hydroxy-1,5,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosane-2-carboxylic acid
• 别名: Bacosine; (3α)-3-Hydroxylup-20(29)-en-27-oic acid

登记号

• CAS号: 198014-94-7
• MDL号: MFCD20527279
• PubChem SID: 162251718
• PubChem CID: 71312547

理论计算性质

• Acid pKa: 4.857195
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.908436
• LogD (pH = 7.4): 4.138313
• Log P: 6.639739
• 摩尔折射率: 132.6255 cm^3
• 极化性: 53.23124 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: ≥95% (HPLC)
• 级别: analytical standard
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C30H48O3