(3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5,10-bis(benzoyloxy)-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: 304503
• 分子式: C40H41NO9
• 平均质量: 679.75484
• 单一同位素质量: 679.2781319
• SMILES: C1C=C([C@]2([C@H]([C@@H]1OC(=O)c1ccccc1)[C@@]1([C@]([C@H]([C@@H]2OC(=O)c2cccnc2)OC(=O)c2ccccc2)(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](OC(=O)c2ccccc2)[C@@H]([C@@]2([C@@H]1[C@@H](CC=C2C)OC(=O)c1ccccc1)C)OC(=O)c1cccnc1)C
• InChI: InChI=1S/C40H41NO9/c1-25-17-18-29(47-34(43)26-12-7-5-8-13-26)31-37(2)19-20-40(22-30(42)46-24-40)50-39(37,4)33(49-35(44)27-14-9-6-10-15-27)32(38(25,31)3)48-36(45)28-16-11-21-41-23-28/h5-17,21,23,29,31-33H,18-20,22,24H2,1-4H3/t29-,31-,32+,33+,37-,38+,39+,40+/m1/s1
• InChIKey: GREIZWACRDERNJ-RXCLYVCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5,10-bis(benzoyloxy)-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: (3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5,10-bis(benzoyloxy)-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: Scutebata G

登记号

• CAS号: 1207181-63-2

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 6.735674
• LogD (pH = 7.4): 6.737779
• Log P: 6.737806
• 摩尔折射率: 181.3892 cm^3
• 极化性: 71.517746 Å^3
• 极化表面积: 127.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder