(1R,2R,5S,8R,9R,10R,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-ol

• ChemBase编号: 119394
• 分子式: C30H50O2
• 平均质量: 442.7168
• 单一同位素质量: 442.38108084
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C([C@H](CC4)O)(C)C)CC3)C)CC[C@@H]1[C@H]1[C@H](C(=C)C)CC[C@@]1(CC2)CO)C)C
• Canonical SMILES: OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CCC3[C@](C1CC2)(C)CC[C@@H](C3(C)C)O)C(=C)C
• InChI: InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22?,23?,24-,25+,27-,28+,29+,30+/m0/s1
• InChIKey: FVWJYYTZTCVBKE-FHDAMDMHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,5S,8R,9R,10R,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-ol
• IUPAC传统名: (1R,2R,5S,8R,9R,10R,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-ol
• 别名: (1R,3aS,5aR,5bR,9S,11aR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-9-ol

登记号

• PubChem SID: 162107565
• PubChem CID: 16394546

理论计算性质

• Acid pKa: 18.849607
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.1672754
• LogD (pH = 7.4): 6.1672754
• Log P: 6.1672754
• 摩尔折射率: 132.683 cm^3
• 极化性: 53.36447 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false