(2R,5S,7R,10R,11R,14S,15R,16R)-14-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,16-diol

• ChemBase编号: 183776
• 分子式: C30H52O3
• 平均质量: 460.73208
• 单一同位素质量: 460.39164552
• SMILES: [C@@]12([C@]3(C([C@@]4([C@H](C([C@H](CC4)O)(C)C)CC3)C)C[C@H]([C@@H]1[C@H](CC2)[C@@](O)(CCC=C(C)C)C)O)C)C
• Canonical SMILES: CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)CC1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)C
• InChI: InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23?,24-,25-,27-,28+,29+,30-/m0/s1
• InChIKey: PYXFVCFISTUSOO-BQNMBSEJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,5S,7R,10R,11R,14S,15R,16R)-14-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,16-diol
• IUPAC传统名: (2R,5S,7R,10R,11R,14S,15R,16R)-14-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,16-diol

登记号

• PubChem SID: 164239686
• PubChem CID: 16395791

理论计算性质

• Acid pKa: 14.5303955
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 5.5319376
• LogD (pH = 7.4): 5.5319376
• Log P: 5.5319376
• 摩尔折射率: 137.2359 cm^3
• 极化性: 54.697117 Å^3
• 极化表面积: 60.69 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