(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,5R,9S,13S)-13-{[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

• ChemBase编号: 217262
• 分子式: C38H60O18
• 平均质量: 804.8722
• 单一同位素质量: 804.37796508
• SMILES: [C@H]1([C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@]12C(=C)C[C@@]3(C([C@]4(C([C@](C(=O)OC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(CCC4)C)CC3)C)CC2)C1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@]23CCC4[C@@](C2)(CC3=C)CCC2[C@@]4(C)CCC[C@@]2(C)C(=O)OC2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20?,21?,22-,23-,24-,25+,26+,27+,28-,29-,30+,31+,32?,33+,35-,36-,37-,38+/m1/s1
• InChIKey: UEDUENGHJMELGK-ORCZDWJDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,5R,9S,13S)-13-{[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecane-5-carboxylate
• IUPAC传统名: (3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,5R,9S,13S)-13-{[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecane-5-carboxylate

登记号

• PubChem SID: 164273172
• PubChem CID: 16407350

理论计算性质

• Acid pKa: 11.841073
• 质子受体: 17
• 质子供体: 11
• LogD (pH = 5.5): -2.1612086
• LogD (pH = 7.4): -2.1612241
• Log P: -2.1612084
• 摩尔折射率: 186.1495 cm^3
• 极化性: 76.87828 Å^3
• 极化表面积: 294.98 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Genuine Natural Compounds