(2S,5R)-2-{[(2R,5R)-4,5-dihydroxy-2-[(1'S,2R,4S,4'S,5S,7'S,8'R,9'S,13'R,14'R,16'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosan]-18'-ene-4,16'-dioloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

• ChemBase编号: 205361
• 分子式: C38H60O13
• 平均质量: 724.8752
• 单一同位素质量: 724.40339198
• SMILES: [C@]12(O[C@@H]3[C@@H]([C@@]4(C([C@H]5C([C@@]6(C(=CC5)C[C@H](C[C@H]6O[C@@H]5C(O[C@H]6C(C([C@H](C(O6)C)O)O)O)C([C@@H](CO5)O)O)O)C)CC4)C3)C)[C@@H]1C)C[C@@H]([C@H](CO2)C)O
• Canonical SMILES: O[C@H]1C[C@@H](O[C@H]2OC[C@H](C(C2O[C@@H]2OC(C)[C@@H](C(C2O)O)O)O)O)[C@]2(C(=CC[C@@H]3C2CC[C@]2(C3C[C@H]3[C@@H]2[C@H](C)[C@@]2(O3)OC[C@@H]([C@H](C2)O)C)C)C1)C
• InChI: InChI=1S/C38H60O13/c1-16-14-47-38(13-24(16)40)17(2)28-26(51-38)12-23-21-7-6-19-10-20(39)11-27(37(19,5)22(21)8-9-36(23,28)4)49-35-33(30(43)25(41)15-46-35)50-34-32(45)31(44)29(42)18(3)48-34/h6,16-18,20-35,39-45H,7-15H2,1-5H3/t16-,17-,18?,20+,21+,22?,23?,24-,25+,26-,27+,28-,29-,30?,31?,32?,33?,34-,35+,36-,37-,38+/m0/s1
• InChIKey: CEUOJNPNKKLCDB-FSLCVLJDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,5R)-2-{[(2R,5R)-4,5-dihydroxy-2-[(1'S,2R,4S,4'S,5S,7'S,8'R,9'S,13'R,14'R,16'R)-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]icosan]-18'-ene-4,16'-dioloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
• IUPAC传统名: (2S,5R)-2-{[(2R,5R)-4,5-dihydroxy-2-[(1'S,2R,4S,4'S,5S,7'S,8'R,9'S,13'R,14'R,16'R)-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]icosan]-18'-ene-4,16'-dioloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

登记号

• PubChem SID: 164261271
• PubChem CID: 16401354

理论计算性质

• Acid pKa: 12.1254225
• 质子受体: 13
• 质子供体: 7
• LogD (pH = 5.5): 0.78036296
• LogD (pH = 7.4): 0.78035486
• Log P: 0.780363
• 摩尔折射率: 180.0613 cm^3
• 极化性: 73.32605 Å^3
• 极化表面积: 196.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Genuine Natural Compounds