(3S,4aR,6aR,6bS,8aR,12aR,14R,14aR,14bS)-14-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol

• ChemBase编号: 305385
• 分子式: C31H52O2
• 平均质量: 456.74338
• 单一同位素质量: 456.3967309
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=C[C@H]1OC)[C@H]1[C@](CC2)(C)CCC(C1)(C)C)C)C)C)(C)C)O
• Canonical SMILES: CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C
• InChI: InChI=1S/C31H52O2/c1-26(2)14-15-28(5)16-17-30(7)20(21(28)19-26)18-22(33-9)25-29(6)12-11-24(32)27(3,4)23(29)10-13-31(25,30)8/h18,21-25,32H,10-17,19H2,1-9H3/t21-,22+,23-,24-,25+,28+,29-,30+,31+/m0/s1
• InChIKey: VKGXBRHZFJRMOC-BCZIGNCTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4aR,6aR,6bS,8aR,12aR,14R,14aR,14bS)-14-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol
• IUPAC传统名: (3S,4aR,6aR,6bS,8aR,12aR,14R,14aR,14bS)-14-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
• 别名: Triptohypol F

登记号

• CAS号: 268541-26-0

理论计算性质

• Acid pKa: 19.489433
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.89341
• LogD (pH = 7.4): 6.89341
• Log P: 6.89341
• 摩尔折射率: 138.097 cm^3
• 极化性: 55.28445 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder