(1R,10S,12R,13E,14R,16S,18R)-13-ethylidene-14-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl acetate

• ChemBase编号: 305687
• 分子式: C27H32N2O8
• 平均质量: 512.55158
• 单一同位素质量: 512.21586599
• SMILES: c1ccc2c(c1)[C@@]13C(=N2)[C@H]2N4[C@@H](C1)C([C@@H](C2)/C(=C\C)/[C@H]4O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)[C@H]3OC(=O)C
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2/C(=C/C)/[C@@H]3C[C@@H]4N2[C@@H]2C3[C@H]([C@@]3(C2)C4=Nc2c3cccc2)OC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C27H32N2O8/c1-3-12-13-8-16-23-27(14-6-4-5-7-15(14)28-23)9-17(19(13)24(27)35-11(2)31)29(16)25(12)37-26-22(34)21(33)20(32)18(10-30)36-26/h3-7,13,16-22,24-26,30,32-34H,8-10H2,1-2H3/b12-3+/t13-,16-,17-,18+,19?,20+,21-,22+,24+,25+,26-,27+/m0/s1
• InChIKey: OSJPGOJPRNTSHP-ICYIRATMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,10S,12R,13E,14R,16S,18R)-13-ethylidene-14-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,15-diazahexacyclo[14.2.1.0^1,^9.0^2,^7.0^1^0,^1^5.0^1^2,^1^7]nonadeca-2,4,6,8-tetraen-18-yl acetate
• IUPAC传统名: raucaffricine
• 别名: Raucaffricine

登记号

• CAS号: 31282-07-2

理论计算性质

• Acid pKa: 12.207969
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): 0.5108236
• LogD (pH = 7.4): 0.63522476
• Log P: 0.6370798
• 摩尔折射率: 130.6771 cm^3
• 极化性: 51.354664 Å^3
• 极化表面积: 141.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder