2-[(4,5-dihydroxy-2-{[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-yl]oxy}oxan-3-yl)oxy]oxane-3,4,5-triol

• ChemBase编号: 207479
• 分子式: C45H74O17
• 平均质量: 887.05886
• 单一同位素质量: 886.49260091
• SMILES: [C@@]123[C@]4(C2)C([C@H](C[C@H]1[C@]1([C@@]([C@@H]([C@@]2(O[C@H](C(O)(C)C)CC2)C)[C@H](C1)O)(CC3)C)C)OC1C(C(C(CO1)O)O)O)C([C@@H](OC1C(OC2C(C(C(CO2)O)O)O)C(C(CO1)O)O)CC4)(C)C
• Canonical SMILES: OC1C(O)COC(C1O)O[C@H]1C[C@H]2[C@]3(C)C[C@@H]([C@@H]([C@@]3(C)CC[C@]32[C@@]2(C1C(C)(C)[C@H](CC2)OC1OCC(C(C1OC1OCC(C(C1O)O)O)O)O)C3)[C@@]1(C)CC[C@H](O1)C(O)(C)C)O
• InChI: InChI=1S/C45H74O17/c1-39(2)26(60-38-33(30(52)23(49)18-58-38)61-37-32(54)29(51)22(48)17-57-37)9-11-45-19-44(45)13-12-41(5)34(43(7)10-8-27(62-43)40(3,4)55)20(46)15-42(41,6)25(44)14-24(35(39)45)59-36-31(53)28(50)21(47)16-56-36/h20-38,46-55H,8-19H2,1-7H3/t20-,21?,22?,23?,24-,25-,26-,27-,28?,29?,30?,31?,32?,33?,34-,35?,36?,37?,38?,41+,42-,43+,44-,45+/m0/s1
• InChIKey: NAUZBQMEOYSERD-RRUQBNHBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4,5-dihydroxy-2-{[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-6-yl]oxy}oxan-3-yl)oxy]oxane-3,4,5-triol
• IUPAC传统名: 2-[(4,5-dihydroxy-2-{[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-6-yl]oxy}oxan-3-yl)oxy]oxane-3,4,5-triol

登记号

• PubChem SID: 164263389
• PubChem CID: 16401849

理论计算性质

• Acid pKa: 11.891343
• 质子受体: 17
• 质子供体: 10
• LogD (pH = 5.5): -0.821709
• LogD (pH = 7.4): -0.8217228
• Log P: -0.8217088
• 摩尔折射率: 215.0684 cm^3
• 极化性: 88.40147 Å^3
• 极化表面积: 266.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Genuine Natural Compounds