(2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-{[(1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

• ChemBase编号: 126484
• 分子式: C45H73NO14
• 平均质量: 852.05942
• 单一同位素质量: 851.50310602
• SMILES: O([C@H]1[C@H](O[C@@H]2CC3=CC[C@H]4[C@@H]5C[C@@H]6N7[C@@H]([C@@H](C)[C@@H]6[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)CC[C@H](C)C7)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H]1O)[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@H]3N4C[C@H](CC3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3/t19-,20+,21-,22-,24-,25+,26-,27-,28+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-,45-/m0/s1
• InChIKey: TYNQWWGVEGFKRU-AJDPQWBVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-{[(1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^2,^1^1.0^5,^1^0.0^1^5,^2^3.0^1^7,^2^2]tetracos-4-en-7-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
• IUPAC传统名: α-chaconine
• 别名: Chaconine

登记号

• CAS号: 20562-03-2
• Beilstein号: 77396
• PubChem SID: 162220817
• PubChem CID: 442971
• Chemspider ID: 391274
• 维基百科标题: Chaconine

理论计算性质

• Acid pKa: 12.218002
• 质子受体: 15
• 质子供体: 8
• LogD (pH = 5.5): -1.8373936
• LogD (pH = 7.4): -1.825675
• Log P: 0.6103216
• 摩尔折射率: 215.0099 cm^3
• 极化性: 87.61346 Å^3
• 极化表面积: 220.46 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

• 熔点: 243°C