(3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5,6-bis(acetyloxy)-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]-10-yl pyridine-3-carboxylate

• ChemBase编号: 304522
• 分子式: C30H37NO9
• 平均质量: 555.61608
• 单一同位素质量: 555.24683177
• SMILES: C1C=C([C@]2([C@H]([C@@H]1OC(=O)c1cccnc1)[C@@]1([C@]([C@H]([C@@H]2OC(=O)C)OC(=O)C)(O[C@]2(CC1)COC(=O)C2)C)C)C)C
• Canonical SMILES: CC(=O)O[C@H]1[C@H](OC(=O)C)[C@]2(C)O[C@@]3(COC(=O)C3)CC[C@@]2([C@@H]2[C@]1(C)C(=CC[C@H]2OC(=O)c1cccnc1)C)C
• InChI: InChI=1S/C30H37NO9/c1-17-9-10-21(39-26(35)20-8-7-13-31-15-20)23-27(4)11-12-30(14-22(34)36-16-30)40-29(27,6)25(38-19(3)33)24(28(17,23)5)37-18(2)32/h7-9,13,15,21,23-25H,10-12,14,16H2,1-6H3/t21-,23-,24+,25+,27-,28+,29+,30+/m1/s1
• InChIKey: NVJGRPGPCIYGRC-LZUUMNQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5,6-bis(acetyloxy)-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]-10-yl pyridine-3-carboxylate
• IUPAC传统名: (3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5,6-bis(acetyloxy)-4a,6a,7,10b-tetramethyl-5'-oxo-2,5,6,9,10,10a-hexahydro-1H-spiro[naphtho[2,1-b]pyran-3,3'-oxolane]-10-yl pyridine-3-carboxylate
• 别名: Barbatine C; Scutebata F

登记号

• CAS号: 1207181-62-1

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6273193
• LogD (pH = 7.4): 2.62943
• Log P: 2.629457
• 摩尔折射率: 140.0482 cm^3
• 极化性: 56.146873 Å^3
• 极化表面积: 127.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder