(1R,2R,5R,8R,10R,14R,17S)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-ol

• ChemBase编号: 206090
• 分子式: C30H50O
• 平均质量: 426.7174
• 单一同位素质量: 426.38616622
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C([C@H](CC4)O)(C)C)CC3)C)CC[C@@H]1C1[C@H](C(=C)C)CC[C@@]1(CC2)C)C)C
• Canonical SMILES: CC(=C)[C@@H]1CC[C@]2(C1[C@H]1CCC3[C@@]([C@]1(C)CC2)(C)CCC1[C@]3(C)CC[C@@H](C1(C)C)O)C
• InChI: InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22?,23?,24-,25?,27+,28-,29+,30+/m0/s1
• InChIKey: MQYXUWHLBZFQQO-CKDVYCJMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,5R,8R,10R,14R,17S)-1,2,5,14,18,18-hexamethyl-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,5R,8R,10R,14R,17S)-1,2,5,14,18,18-hexamethyl-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

登记号

• PubChem SID: 164262000
• PubChem CID: 16401520

理论计算性质

• Acid pKa: 19.489433
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 7.448046
• LogD (pH = 7.4): 7.4480467
• Log P: 7.4480467
• 摩尔折射率: 130.9083 cm^3
• 极化性: 52.777435 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Genuine Natural Compounds