(6R)-6-[(1S)-1-[(1S,2R,9S,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-4,7-dien-14-yl]ethyl]-4-methyl-3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydro-2H-pyran-2-one

• ChemBase编号: 305656
• 分子式: C34H48O10
• 平均质量: 616.73892
• 单一同位素质量: 616.32474774
• SMILES: C1=CCC2=C[C@H]([C@@H]3[C@@H]([C@]2(C1=O)C)CC[C@]1([C@H]3CC[C@@H]1[C@@H]([C@@H]1OC(=O)C(=C(C1)C)CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C)C)O
• Canonical SMILES: OC[C@H]1O[C@@H](OCC2=C(C)C[C@@H](OC2=O)[C@H]([C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3[C@H](O)C=C3[C@]2(C)C(=O)C=CC3)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C34H48O10/c1-16-12-24(43-31(41)19(16)15-42-32-30(40)29(39)28(38)25(14-35)44-32)17(2)20-8-9-21-27-22(10-11-33(20,21)3)34(4)18(13-23(27)36)6-5-7-26(34)37/h5,7,13,17,20-25,27-30,32,35-36,38-40H,6,8-12,14-15H2,1-4H3/t17-,20+,21-,22-,23+,24+,25+,27-,28+,29-,30+,32+,33+,34-/m0/s1
• InChIKey: FYXDMSFPWCORTF-UWOSJZGMSA-N

名称和登记号

名称

• IUPAC标准名: (6R)-6-[(1S)-1-[(1S,2R,9S,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-4,7-dien-14-yl]ethyl]-4-methyl-3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydro-2H-pyran-2-one
• IUPAC传统名: (6R)-6-[(1S)-1-[(1S,2R,9S,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-4,7-dien-14-yl]ethyl]-4-methyl-3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydropyran-2-one
• 别名: Daturataturin A

登记号

• CAS号: 133360-51-7

理论计算性质

• Acid pKa: 12.210491
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): 2.2441974
• LogD (pH = 7.4): 2.244191
• Log P: 2.2441976
• 摩尔折射率: 161.3095 cm^3
• 极化性: 63.66418 Å^3
• 极化表面积: 162.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder