(2R,3R,4R,5S,6R)-2-{[(1R,4S,5S,8R,9R,12S,13S,16S)-8-[(1S)-1-[7,8,8a-trihydroxy-6-(hydroxymethyl)-3-(2-methylprop-1-en-1-yl)-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-2-yl]ethyl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 128568
• 分子式: C42H66O14
• 平均质量: 794.96504
• 单一同位素质量: 794.44525679
• SMILES: CC1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)CC[C@H]2[C@@]31C=C[C@@H]1[C@@]2(CO3)CC[C@@]2(C)[C@@]1(C)CC[C@@H]2[C@H](C)C1C(C=C(C)C)OC2C(C(O)C(O)C(CO)O2)(O)O1
• Canonical SMILES: OCC1OC2OC(C=C(C)C)C(OC2(C(C1O)O)O)[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2C=C[C@]2([C@@H]3CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO)[C@H]([C@H]([C@H]2O)O)O)OC1)C)C
• InChI: InChI=1S/C42H66O14/c1-20(2)16-23-33(56-42(50)34(49)30(46)25(18-44)54-36(42)53-23)21(3)22-10-12-39(7)26-11-13-41-27(40(26,19-51-41)15-14-38(22,39)6)8-9-28(37(41,4)5)55-35-32(48)31(47)29(45)24(17-43)52-35/h11,13,16,21-36,43-50H,8-10,12,14-15,17-19H2,1-7H3/t21-,22+,23?,24+,25?,26-,27-,28-,29+,30?,31+,32+,33?,34?,35-,36?,38+,39-,40-,41+,42?/m0/s1
• InChIKey: JPQWDHPCZFTMSQ-BLIMDOIWSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4R,5S,6R)-2-{[(1R,4S,5S,8R,9R,12S,13S,16S)-8-[(1S)-1-[7,8,8a-trihydroxy-6-(hydroxymethyl)-3-(2-methylprop-1-en-1-yl)-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-2-yl]ethyl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.0^1,^1^3.0^4,^1^2.0^5,^9]nonadec-2-en-16-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: neokuguaglucoside
• 别名: Neokuguaglucoside

登记号

• PubChem SID: 162222875
• PubChem CID: 57518367
• 维基百科标题: Neokuguaglucoside

理论计算性质

• Acid pKa: 9.373206
• 质子受体: 14
• 质子供体: 8
• LogD (pH = 5.5): 1.9520112
• LogD (pH = 7.4): 1.9474789
• Log P: 1.9520693
• 摩尔折射率: 200.2234 cm^3
• 极化性: 81.05906 Å^3
• 极化表面积: 217.22 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: White powder