4-[(1S,2S,5S,10R,11S,13S,14R,15R)-5-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-11,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase编号: 208936
• 分子式: C41H64O14
• 平均质量: 780.93846
• 单一同位素质量: 780.42960673
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)[C@H](C2)O)(CC[C@@H]2[C@@]3(C(C[C@@H](OC4OC(C(C(C4)O)OC4OC(C(C(C4)O)OC4OC(C(C(C4)O)O)C)C)C)CC3)CC[C@@H]12)C)C)O
• Canonical SMILES: O=C1OCC(=C1)[C@H]1[C@@H](O)C[C@]2([C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CC[C@@H](C2)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)O)O
• InChI: InChI=1S/C41H64O14/c1-19-36(47)27(42)14-33(50-19)54-38-21(3)52-34(16-29(38)44)55-37-20(2)51-32(15-28(37)43)53-24-8-10-39(4)23(13-24)6-7-26-25(39)9-11-40(5)35(22-12-31(46)49-18-22)30(45)17-41(26,40)48/h12,19-21,23-30,32-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19?,20?,21?,23?,24-,25-,26+,27?,28?,29?,30-,32?,33?,34?,35-,36?,37?,38?,39-,40+,41-/m0/s1
• InChIKey: LKRDZKPBAOKJBT-FWXIXHPESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2S,5S,10R,11S,13S,14R,15R)-5-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-11,13-dihydroxy-2,15-dimethyltetracyclo[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,2S,5S,10R,11S,13S,14R,15R)-5-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-11,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one

登记号

• PubChem SID: 164264846
• PubChem CID: 16402507

理论计算性质

• Acid pKa: 6.831025
• 质子受体: 13
• 质子供体: 6
• LogD (pH = 5.5): 2.1961493
• LogD (pH = 7.4): 1.5450696
• Log P: 2.2159328
• 摩尔折射率: 193.2662 cm^3
• 极化性: 79.00782 Å^3
• 极化表面积: 203.06 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