(2R,3R,4R,5R)-2-{[(1R,3S,4S,5S,7R,12R,14S,17R,18R,19R,21R)-5-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy}oxane-3,4,5-triol

• ChemBase编号: 207199
• 分子式: C35H56O9
• 平均质量: 620.81374
• 单一同位素质量: 620.39243337
• SMILES: [C@]123[C@@]4(C2)[C@H]([C@]2([C@@]([C@@H]5[C@]6(OC([C@@H](O6)C[C@H]5C)C(O)(C)C)C2)(CC4)C)C)[C@H](C[C@H]1C(C(O[C@@H]1[C@@H]([C@@H]([C@@H](CO1)O)O)O)CC3)(C)C)O
• Canonical SMILES: O[C@@H]1[C@H](O)CO[C@@H]([C@@H]1O)OC1CC[C@]23[C@H](C1(C)C)C[C@@H]([C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@@]13[C@@H]2[C@H](C)C[C@H](O1)C(O3)C(O)(C)C)C)O
• InChI: InChI=1S/C35H56O9/c1-17-12-20-27(30(4,5)40)44-35(43-20)15-32(7)26-18(36)13-21-29(2,3)22(42-28-24(39)23(38)19(37)14-41-28)8-9-33(21)16-34(26,33)11-10-31(32,6)25(17)35/h17-28,36-40H,8-16H2,1-7H3/t17-,18+,19-,20-,21+,22?,23-,24-,25-,26+,27?,28-,31-,32+,33-,34+,35-/m1/s1
• InChIKey: MKQCLTNEQAMHGK-BODKDBPKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4R,5R)-2-{[(1R,3S,4S,5S,7R,12R,14S,17R,18R,19R,21R)-5-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0^1,^1^8.0^3,^1^7.0^4,^1^4.0^7,^1^2.0^1^2,^1^4]tetracosan-9-yl]oxy}oxane-3,4,5-triol
• IUPAC传统名: (2R,3R,4R,5R)-2-{[(1R,3S,4S,5S,7R,12R,14S,17R,18R,19R,21R)-5-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0^1,^1^8.0^3,^1^7.0^4,^1^4.0^7,^1^2.0^1^2,^1^4]tetracosan-9-yl]oxy}oxane-3,4,5-triol

登记号

• PubChem SID: 164263109
• PubChem CID: 16401791

理论计算性质

• Acid pKa: 12.241848
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): 2.3649602
• LogD (pH = 7.4): 2.3649542
• Log P: 2.3649607
• 摩尔折射率: 159.9908 cm^3
• 极化性: 65.30311 Å^3
• 极化表面积: 138.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds