(2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-2-{[(2S)-2-[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-6-methylhept-5-en-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

• ChemBase编号: 306212
• 分子式: C42H72O12
• 平均质量: 769.01388
• 单一同位素质量: 768.50237774
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H]([C@@H](C1)O)[C@H](CC2)[C@@](CCC=C(C)C)(C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)O)CO)C)C)C)(C)C)O
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C42H72O12/c1-21(2)11-10-15-42(9,54-37-35(33(49)31(47)25(20-43)52-37)53-36-34(50)32(48)30(46)22(3)51-36)23-12-17-41(8)29(23)24(44)19-27-39(6)16-14-28(45)38(4,5)26(39)13-18-40(27,41)7/h11,22-37,43-50H,10,12-20H2,1-9H3/t22-,23-,24+,25+,26-,27+,28-,29-,30-,31+,32+,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1
• InChIKey: KRPNOGQPDNCBAB-LJLLDEJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-2-{[(2S)-2-[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-6-methylhept-5-en-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
• IUPAC传统名: (2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-2-{[(2S)-2-[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-6-methylhept-5-en-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
• 别名: Gynosaponin I

登记号

• CAS号: 1207861-69-5

理论计算性质

• Acid pKa: 12.099587
• 质子受体: 12
• 质子供体: 8
• LogD (pH = 5.5): 3.0371761
• LogD (pH = 7.4): 3.0371678
• Log P: 3.0371764
• 摩尔折射率: 200.5188 cm^3
• 极化性: 81.283844 Å^3
• 极化表面积: 198.76 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