(3R,4aR,5S,6R,6aR,10R,10aS,10bR)-10-(benzoyloxy)-5-hydroxy-4a,6a,7,10b-tetramethyl-5'-oxo-1,2,4a,5,6,6a,9,10,10a,10b-decahydrospiro[naphtho[2,1-b]pyran-3,3'-oxolane]-6-yl pyridine-3-carboxylate

• ChemBase编号: 304662
• 分子式: C33H37NO8
• 平均质量: 575.64878
• 单一同位素质量: 575.25191715
• SMILES: C1C=C([C@]2([C@H]([C@@H]1OC(=O)c1ccccc1)[C@@]1([C@]([C@H]([C@@H]2OC(=O)c2cccnc2)O)(O[C@@]2(CC1)COC(=O)C2)C)C)C)C
• Canonical SMILES: O=C1OC[C@]2(C1)CC[C@]1([C@](O2)(C)[C@@H](O)[C@@H]([C@@]2([C@@H]1[C@@H](CC=C2C)OC(=O)c1ccccc1)C)OC(=O)c1cccnc1)C
• InChI: InChI=1S/C33H37NO8/c1-20-12-13-23(40-28(37)21-9-6-5-7-10-21)25-30(2)14-15-33(17-24(35)39-19-33)42-32(30,4)26(36)27(31(20,25)3)41-29(38)22-11-8-16-34-18-22/h5-12,16,18,23,25-27,36H,13-15,17,19H2,1-4H3/t23-,25-,26+,27+,30-,31+,32+,33-/m1/s1
• InChIKey: LHDUPMAARYESGH-JIYIMHFPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4aR,5S,6R,6aR,10R,10aS,10bR)-10-(benzoyloxy)-5-hydroxy-4a,6a,7,10b-tetramethyl-5'-oxo-1,2,4a,5,6,6a,9,10,10a,10b-decahydrospiro[naphtho[2,1-b]pyran-3,3'-oxolane]-6-yl pyridine-3-carboxylate
• IUPAC传统名: (3R,4aR,5S,6R,6aR,10R,10aS,10bR)-10-(benzoyloxy)-5-hydroxy-4a,6a,7,10b-tetramethyl-5'-oxo-2,5,6,9,10,10a-hexahydro-1H-spiro[naphtho[2,1-b]pyran-3,3'-oxolane]-6-yl pyridine-3-carboxylate
• 别名: Scutebarbatine W

登记号

• CAS号: 1312716-25-8

理论计算性质

• Acid pKa: 12.995186
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.240374
• LogD (pH = 7.4): 4.242478
• Log P: 4.242506
• 摩尔折射率: 151.5672 cm^3
• 极化性: 59.9784 Å^3
• 极化表面积: 121.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder

产品相关信息

• 纯度: 95.0