6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,10S,12aR)-10-[(4-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-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: 217028
• 分子式: C65H106O30
• 平均质量: 1367.51914
• 单一同位素质量: 1366.67689199
• SMILES: [C@]12(C(=CCC3[C@]1(CCC1[C@@]3(CC[C@@H](C1(C)C)OC1C(OC3C(C(C(C(O3)C)O)O)O)C(C(OC3C(C(C(C(O3)CO)O)O)O)CO1)O)C)C)C1[C@@](C(=O)OC3C(C(C(C(O3)COC3C(C(C(OC4C(C(C(C(O4)C)O)O)O)C(O3)CO)O)O)O)O)O)(CC2)CCC(C1)(C)C)C
• Canonical SMILES: OCC1OC(OCC2OC(OC(=O)[C@]34CC[C@@]5(C(=CCC6[C@@]5(C)CCC5[C@]6(C)CC[C@@H](C5(C)C)OC5OCC(C(C5OC5OC(C)C(C(C5O)O)O)O)OC5OC(CO)C(C(C5O)O)O)C4CC(CC3)(C)C)C)C(C(C2O)O)O)C(C(C1OC1OC(C)C(C(C1O)O)O)O)O
• InChI: InChI=1S/C65H106O30/c1-25-36(68)41(73)46(78)54(86-25)93-51-30(22-67)89-53(50(82)45(51)77)84-23-31-39(71)44(76)49(81)57(90-31)95-59(83)65-18-16-60(3,4)20-28(65)27-10-11-34-62(7)14-13-35(61(5,6)33(62)12-15-64(34,9)63(27,8)17-19-65)92-58-52(94-55-47(79)42(74)37(69)26(2)87-55)40(72)32(24-85-58)91-56-48(80)43(75)38(70)29(21-66)88-56/h10,25-26,28-58,66-82H,11-24H2,1-9H3/t25?,26?,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?,62-,63+,64+,65-/m0/s1
• InChIKey: DXLORNSIGDEVQK-HWLKFJBFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272938
• PubChem CID: 16407168

理论计算性质

• Acid pKa: 11.610405
• 质子受体: 29
• 质子供体: 17
• LogD (pH = 5.5): -1.8032583
• LogD (pH = 7.4): -1.8032848
• Log P: -1.8032581
• 摩尔折射率: 319.0723 cm^3
• 极化性: 131.82375 Å^3
• 极化表面积: 471.74 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds