4-[(2S,5S,7R,10R,11S,14R,15S,16R)-11,16-dihydroxy-5-{[(2R,4S,6R)-4-hydroxy-5-{[(4S,6R)-4-hydroxy-5-{[(4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase编号: 182717
• 分子式: C42H66O14
• 平均质量: 794.96504
• 单一同位素质量: 794.44525679
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)([C@@H](CC2[C@@]3([C@@H](C[C@@H](O[C@@H]4O[C@@H](C([C@H](C4)O)OC4O[C@@H](C([C@H](C4)O)OC4O[C@@H]([C@H]([C@H](C4)O)OC)C)C)C)CC3)CC[C@@H]12)C)O)C)O
• Canonical SMILES: CO[C@H]1[C@@H](O)CC(O[C@@H]1C)OC1[C@@H](O)CC(O[C@@H]1C)OC1[C@@H](O)C[C@@H](O[C@@H]1C)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1C2C[C@@H](O)[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C
• InChI: InChI=1S/C42H66O14/c1-20-37(49-6)29(43)16-35(51-20)55-39-22(3)53-36(18-31(39)45)56-38-21(2)52-34(17-30(38)44)54-25-9-11-40(4)24(14-25)7-8-27-28(40)15-32(46)41(5)26(10-12-42(27,41)48)23-13-33(47)50-19-23/h13,20-22,24-32,34-39,43-46,48H,7-12,14-19H2,1-6H3/t20-,21-,22-,24-,25+,26-,27-,28?,29+,30+,31+,32-,34+,35?,36?,37-,38?,39?,40+,41+,42+/m1/s1
• InChIKey: IYJMSDVSVHDVGT-MXNDZXHXSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S,5S,7R,10R,11S,14R,15S,16R)-11,16-dihydroxy-5-{[(2R,4S,6R)-4-hydroxy-5-{[(4S,6R)-4-hydroxy-5-{[(4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-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-[(2S,5S,7R,10R,11S,14R,15S,16R)-11,16-dihydroxy-5-{[(2R,4S,6R)-4-hydroxy-5-{[(4S,6R)-4-hydroxy-5-{[(4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-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: 164238627
• PubChem CID: 16395518

理论计算性质

• Acid pKa: 7.1511164
• 质子受体: 13
• 质子供体: 5
• LogD (pH = 5.5): 3.0002272
• LogD (pH = 7.4): 2.5676284
• Log P: 3.009807
• 摩尔折射率: 197.984 cm^3
• 极化性: 80.9063 Å^3
• 极化表面积: 192.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds