1-[(2S,2'S,3R,5S,5'S,6'S,7'R,11'S,15'S)-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-5'-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}spiro[oxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-1'(10')-en-5-yl]propan-1-one

• ChemBase编号: 305325
• 分子式: C40H64O13
• 平均质量: 752.92836
• 单一同位素质量: 752.43469211
• SMILES: C1[C@@H]([C@@]([C@H]2[C@](C1)(C1=C(CC2)[C@]2([C@](CC1)([C@]1(CC2)[C@H](C)C[C@@H](C(=O)CC)O1)C)C)C)(CO)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O
• Canonical SMILES: CCC(=O)[C@@H]1C[C@H]([C@@]2(O1)CC[C@@]1([C@]2(C)CCC2=C1CC[C@@H]1[C@]2(C)CC[C@@H]([C@]1(C)CO)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C
• InChI: InChI=1S/C40H64O13/c1-7-23(42)25-16-20(2)40(53-25)15-14-38(5)22-8-9-27-36(3,21(22)10-13-39(38,40)6)12-11-28(37(27,4)19-41)52-35-33(48)31(46)30(45)26(51-35)18-50-34-32(47)29(44)24(43)17-49-34/h20,24-35,41,43-48H,7-19H2,1-6H3/t20-,24+,25+,26-,27-,28+,29+,30-,31+,32-,33-,34+,35+,36-,37-,38+,39+,40+/m1/s1
• InChIKey: RZAQKUZJRMZPFB-LNRNUTARSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,2'S,3R,5S,5'S,6'S,7'R,11'S,15'S)-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-5'-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}spiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-1'(10')-en-5-yl]propan-1-one
• IUPAC传统名: 1-[(2S,2'S,3R,5S,5'S,6'S,7'R,11'S,15'S)-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-5'-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}spiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-1'(10')-en-5-yl]propan-1-one
• 别名: BBP01784

理论计算性质

• Acid pKa: 11.927733
• 质子受体: 13
• 质子供体: 7
• LogD (pH = 5.5): 1.6631992
• LogD (pH = 7.4): 1.6631864
• Log P: 1.6631993
• 摩尔折射率: 189.8595 cm^3
• 极化性: 77.089005 Å^3
• 极化表面积: 204.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder