(1S,2S,5S,7S,10R,11S,14S,15R)-5-{[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11-dihydroxy-15-methyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.02,7.011,15]heptadecane-2-carbaldehyde

• ChemBase编号: 219081
• 分子式: C36H52O15
• 平均质量: 724.78908
• 单一同位素质量: 724.33062096
• SMILES: [C@@]12([C@@]([C@@H](c3coc(=O)cc3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@@H](O[C@H]4[C@@H]([C@@H]([C@@H](O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[C@@H](O4)C)O)O)CC3)(CC[C@@H]12)O)C=O)C)O
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3c2ccc(=O)oc2)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C36H52O15/c1-17-30(51-32-28(43)26(41)25(40)23(14-37)50-32)27(42)29(44)31(48-17)49-19-5-10-34(16-38)21-6-9-33(2)20(18-3-4-24(39)47-15-18)8-12-36(33,46)22(21)7-11-35(34,45)13-19/h3-4,15-17,19-23,25-32,37,40-46H,5-14H2,1-2H3/t17-,19-,20+,21-,22+,23+,25+,26-,27-,28+,29+,30-,31-,32-,33+,34-,35-,36-/m0/s1
• InChIKey: DCSLTSSPIJWEJN-YRFFWODSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,5S,7S,10R,11S,14S,15R)-5-{[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11-dihydroxy-15-methyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carbaldehyde
• IUPAC传统名: corelborin

登记号

• PubChem SID: 164274991
• PubChem CID: 441859

理论计算性质

• Acid pKa: 11.938313
• 质子受体: 14
• 质子供体: 8
• LogD (pH = 5.5): -1.4170201
• LogD (pH = 7.4): -1.4170299
• Log P: -1.4170172
• 摩尔折射率: 174.0479 cm^3
• 极化性: 70.33433 Å^3
• 极化表面积: 242.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds