4-[(1S,3R,6R,7R,10R,11S,14S,16R)-14-{[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-yl]-2,5-dihydrofuran-2-one

• ChemBase编号: 305861
• 分子式: C30H44O7
• 平均质量: 516.66616
• 单一同位素质量: 516.30870375
• SMILES: C1[C@@H](C[C@@H]2[C@](C1)([C@@H]1[C@@]3(CC2)[C@@]2([C@](CC1)([C@H](CC2)C1=CC(=O)OC1)C)O3)C)O[C@@H]1O[C@@H]([C@@H]([C@@H](C1)OC)O)C
• Canonical SMILES: CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]24[C@@H]3CC[C@]3([C@]4(O2)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C
• InChI: InChI=1S/C30H44O7/c1-17-26(32)22(33-4)15-25(35-17)36-20-6-9-27(2)19(14-20)5-11-29-23(27)8-10-28(3)21(7-12-30(28,29)37-29)18-13-24(31)34-16-18/h13,17,19-23,25-26,32H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22-,23-,25+,26+,27+,28-,29+,30-/m1/s1
• InChIKey: BYZQVAOKDQTHHP-QFUJVLJYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,3R,6R,7R,10R,11S,14S,16R)-14-{[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-7,11-dimethyl-2-oxapentacyclo[8.8.0.0^1,^3.0^3,^7.0^1^1,^1^6]octadecan-6-yl]-2,5-dihydrofuran-2-one
• IUPAC传统名: adynerin
• 别名: Adynerin

登记号

• CAS号: 35109-93-4

理论计算性质

• Acid pKa: 7.181228
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.03656
• LogD (pH = 7.4): 3.6222804
• Log P: 4.0455046
• 摩尔折射率: 135.6147 cm^3
• 极化性: 54.83283 Å^3
• 极化表面积: 86.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder