(2R,5R,7'S,9'S,13'R,15'R,18'R,19'R)-16'-{[(2S,5R)-5-{[(2S,5R)-3-{[(2S,5R)-5-hydroperoxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosane]-15',18',19'-triol

• ChemBase编号: 217087
• 分子式: C50H82O26
• 平均质量: 1099.17048
• 单一同位素质量: 1098.50943274
• SMILES: [C@@]12([C@](CC(O[C@@H]3C(C([C@@H](O[C@H]4C(C(O[C@H]5C(C([C@@H](CO5)O)O)O)[C@@H](C(O4)CO)O)O[C@H]4C(C([C@H](C(O4)CO)OO)O)O)C(O3)CO)O)O)[C@@H](C2)O)([C@@H](CC2C3[C@@](C4C(O[C@]5([C@H]4C)OC[C@@H](CC5)C)C3)(CCC12)C)O)O)C
• Canonical SMILES: OCC1O[C@H](OC2C[C@]3(O)[C@H](O)CC4C([C@]3(C[C@H]2O)C)CC[C@]2(C4CC3C2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)C(C([C@H]1O[C@@H]1OC(CO)[C@H](C(C1O[C@@H]1OC(CO)[C@@H](C(C1O)O)OO)O[C@@H]1OC[C@H](C(C1O)O)O)O)O)O
• InChI: InChI=1S/C50H82O26/c1-18-5-8-50(67-16-18)19(2)31-25(75-50)10-22-20-9-30(56)49(64)12-26(23(54)11-48(49,4)21(20)6-7-47(22,31)3)68-44-37(62)34(59)39(28(14-52)70-44)72-46-42(74-45-38(63)35(60)40(76-65)29(15-53)71-45)41(33(58)27(13-51)69-46)73-43-36(61)32(57)24(55)17-66-43/h18-46,51-65H,5-17H2,1-4H3/t18-,19+,20?,21?,22?,23-,24-,25?,26?,27?,28?,29?,30-,31?,32?,33-,34?,35?,36?,37?,38?,39+,40+,41?,42?,43+,44+,45+,46+,47+,48-,49+,50-/m1/s1
• InChIKey: DVJDSYXSYOJTGD-GEBNKCEASA-N

名称和登记号

名称

• IUPAC标准名: (2R,5R,7'S,9'S,13'R,15'R,18'R,19'R)-16'-{[(2S,5R)-5-{[(2S,5R)-3-{[(2S,5R)-5-hydroperoxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane]-15',18',19'-triol
• IUPAC传统名: (2R,5R,7'S,9'S,13'R,15'R,18'R,19'R)-16'-{[(2S,5R)-5-{[(2S,5R)-3-{[(2S,5R)-5-hydroperoxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane]-15',18',19'-triol

登记号

• PubChem SID: 164272997
• PubChem CID: 16407216

理论计算性质

• Acid pKa: 11.435853
• 质子受体: 26
• 质子供体: 15
• LogD (pH = 5.5): -4.0526886
• LogD (pH = 7.4): -4.052728
• Log P: -4.052688
• 摩尔折射率: 248.6643 cm^3
• 极化性: 103.21762 Å^3
• 极化表面积: 404.98 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: Genuine Natural Compounds