4-[(1S,2R,5S,7R,10R,11S,14R,15R)-5-{[(2R,3R,4S,5R,6R)-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}-11-hydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase编号: 219104
• 分子式: C35H54O14
• 平均质量: 698.79486
• 单一同位素质量: 698.35135641
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@H](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)CO)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@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)CO)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C35H54O14/c1-16-30(49-32-28(42)26(40)25(39)23(13-36)48-32)27(41)29(43)31(46-16)47-19-5-9-34(15-37)18(12-19)3-4-22-21(34)6-8-33(2)20(7-10-35(22,33)44)17-11-24(38)45-14-17/h11,16,18-23,25-32,36-37,39-44H,3-10,12-15H2,1-2H3/t16-,18-,19+,20-,21+,22-,23-,25-,26+,27+,28-,29-,30+,31+,32+,33-,34-,35+/m1/s1
• InChIKey: OFSZOCPGPLMCBG-LMYCLZAKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2R,5S,7R,10R,11S,14R,15R)-5-{[(2R,3R,4S,5R,6R)-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}-11-hydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2,5-dihydrofuran-2-one
• IUPAC传统名: 4-[(1S,2R,5S,7R,10R,11S,14R,15R)-5-{[(2R,3R,4S,5R,6R)-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}-11-hydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one

登记号

• PubChem SID: 164275014
• PubChem CID: 13939885

理论计算性质

• Acid pKa: 7.1826286
• 质子受体: 13
• 质子供体: 8
• LogD (pH = 5.5): -0.71709627
• LogD (pH = 7.4): -1.1305399
• Log P: -0.70817786
• 摩尔折射率: 168.6982 cm^3
• 极化性: 68.62062 Å^3
• 极化表面积: 225.06 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: Genuine Natural Compounds