(1R,5S,8R,9S,12R,14R)-4-{[4-(hydroxydiphenylmethyl)piperidin-1-yl]methyl}-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one

• ChemBase编号: 198637
• 分子式: C33H41NO4
• 平均质量: 515.68294
• 单一同位素质量: 515.3035588
• SMILES: [C@@H]12[C@@]34[C@H](C(C(=O)O3)CN3CCC(C(c5ccccc5)(c5ccccc5)O)CC3)CC[C@H]([C@@H]4CC[C@]2(O1)C)C
• Canonical SMILES: O=C1O[C@@]23[C@H](C1CN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)CC[C@H]([C@@H]2CC[C@@]1([C@H]3O1)C)C
• InChI: InChI=1S/C33H41NO4/c1-22-13-14-28-26(29(35)37-33(28)27(22)15-18-31(2)30(33)38-31)21-34-19-16-25(17-20-34)32(36,23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,22,25-28,30,36H,13-21H2,1-2H3/t22-,26?,27+,28+,30-,31-,33-/m1/s1
• InChIKey: JVOACOFERVOSGC-ARBVFYKPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R,9S,12R,14R)-4-{[4-(hydroxydiphenylmethyl)piperidin-1-yl]methyl}-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.0^1,^5.0^1^2,^1^4]tetradecan-3-one
• IUPAC传统名: (1R,5S,8R,9S,12R,14R)-4-{[4-(hydroxydiphenylmethyl)piperidin-1-yl]methyl}-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.0^1,^5.0^1^2,^1^4]tetradecan-3-one

登记号

• PubChem SID: 164254547
• PubChem CID: 16399214

理论计算性质

• Acid pKa: 13.219101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9331303
• LogD (pH = 7.4): 3.4452486
• Log P: 5.2062554
• 摩尔折射率: 146.9579 cm^3
• 极化性: 58.548843 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds