(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,5R,9S,13R)-13-{[(2R,3S,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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: 216803
• 分子式: C44H70O22
• 平均质量: 951.0134
• 单一同位素质量: 950.43587388
• SMILES: [C@@H]1([C@H](O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)[C@H]([C@@H](O[C@@H]1O[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)CO)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)C)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[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C44H70O22/c1-17-12-43-10-6-22-41(3,8-5-9-42(22,4)40(58)65-38-33(57)30(54)26(50)20(14-46)61-38)23(43)7-11-44(17,16-43)66-39-35(64-36-31(55)28(52)24(48)18(2)59-36)34(27(51)21(15-47)62-39)63-37-32(56)29(53)25(49)19(13-45)60-37/h18-39,45-57H,1,5-16H2,2-4H3/t18-,19-,20+,21-,22?,23?,24-,25-,26+,27-,28+,29+,30+,31-,32-,33+,34+,35-,36+,37+,38?,39+,41+,42+,43-,44+/m0/s1
• InChIKey: QSRAJVGDWKFOGU-VYTIIPSTSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,5R,9S,13R)-13-{[(2R,3S,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,5R,9S,13R)-13-{[(2R,3S,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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: 164272713
• PubChem CID: 16407001

理论计算性质

• Acid pKa: 11.750662
• 质子受体: 21
• 质子供体: 13
• LogD (pH = 5.5): -2.8851342
• LogD (pH = 7.4): -2.8851535
• Log P: -2.885134
• 摩尔折射率: 217.0191 cm^3
• 极化性: 89.97072 Å^3
• 极化表面积: 353.9 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds