(2R,3S,4S,5R,6S)-5-{[(2R,3S,4R,5S)-5-(1,2-dihydroxyethyl)-4-hydroxy-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl (6aS,6bR,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5R)-4-{[(2S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

• ChemBase编号: 216791
• 分子式: C70H114O35
• 平均质量: 1515.63316
• 单一同位素质量: 1514.71406535
• SMILES: [C@]12(C(=CCC3[C@]1(CCC1[C@@]3(CCC(C1(C)C)O[C@H]1[C@@H]([C@@H](O[C@H]3C([C@@H]([C@H]([C@@H](O3)CO)O)O)O)[C@H](O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C)O)O)O)CO1)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)C)C)C1C(C(=O)O[C@@H]3[C@H]([C@@H]([C@@H](O[C@@H]4[C@H]([C@@H]([C@@H](O4)C(O)CO)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)[C@@H](O3)CO)O)O)(CC2)CCC(C1)(C)C)C
• Canonical SMILES: OC[C@@H]1O[C@H](OC(=O)C23CCC(CC3C3=CCC4[C@@]([C@@]3(CC2)C)(C)CCC2[C@]4(C)CCC(C2(C)C)O[C@@H]2OC[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]2O[C@@H](CO)[C@@H]([C@H](C2O)O)O)O[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O)O)O)(C)C)[C@H]([C@@H]([C@H]1O[C@H]1O[C@H]([C@H]([C@@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O)C(CO)O)O)O
• InChI: InChI=1S/C70H114O35/c1-26-38(77)42(81)47(86)58(94-26)98-34-25-93-62(56(104-57-46(85)39(78)30(76)24-92-57)54(34)102-59-48(87)43(82)40(79)31(21-72)95-59)99-37-12-13-67(6)35(66(37,4)5)11-14-69(8)36(67)10-9-27-28-19-65(2,3)15-17-70(28,18-16-68(27,69)7)64(91)105-61-50(89)45(84)53(33(23-74)97-61)101-63-55(51(90)52(100-63)29(75)20-71)103-60-49(88)44(83)41(80)32(22-73)96-60/h9,26,28-63,71-90H,10-25H2,1-8H3/t26-,28?,29?,30-,31+,32+,33+,34-,35?,36?,37?,38-,39+,40+,41+,42+,43-,44-,45+,46-,47-,48?,49+,50+,51-,52+,53+,54+,55+,56-,57+,58+,59+,60-,61-,62+,63-,67+,68-,69-,70?/m1/s1
• InChIKey: QUJIYAOKBAQIGK-QJRCZPDJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4S,5R,6S)-5-{[(2R,3S,4R,5S)-5-(1,2-dihydroxyethyl)-4-hydroxy-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl (6aS,6bR,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5R)-4-{[(2S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
• IUPAC传统名: (2R,3S,4S,5R,6S)-5-{[(2R,3S,4R,5S)-5-(1,2-dihydroxyethyl)-4-hydroxy-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl (6aS,6bR,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5R)-4-{[(2S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

登记号

• PubChem SID: 164272701
• PubChem CID: 16406993

理论计算性质

• Acid pKa: 11.609851
• 质子受体: 34
• 质子供体: 20
• LogD (pH = 5.5): -3.990669
• LogD (pH = 7.4): -3.9906955
• Log P: -3.9906688
• 摩尔折射率: 347.0668 cm^3
• 极化性: 143.78119 Å^3
• 极化表面积: 550.89 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Genuine Natural Compounds