(2Z)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-[(5R,6S,7R,9S,14R)-6-[2-(2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl)ethyl]-6,7,14-trimethyl-10,12-dioxatricyclo[7.4.1.05,14]tetradec-1-en-11-yl]pent-2-enoic acid

• ChemBase编号: 305983
• 分子式: C40H58O7
• 平均质量: 650.88432
• 单一同位素质量: 650.4182542
• SMILES: C1C=C([C@]2([C@H](C1)[C@]([C@@H](CC2)C)(CC/C(=C/C(=O)O)/C1OCC2=CCC[C@@H]3[C@]([C@@H](C[C@H](O1)[C@@]23C)C)(CCC1=CC(=O)OC1O)C)C)C)C
• Canonical SMILES: OC(=O)/C=C(\C1OCC2=CCC[C@H]3[C@]2([C@@H](O1)C[C@@H](C)[C@]3(C)CCC1=CC(=O)OC1O)C)/CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CCC=C2C)C
• InChI: InChI=1S/C40H58O7/c1-24-10-8-12-30-37(24,4)17-14-25(2)38(30,5)19-16-28(21-33(41)42)36-45-23-29-11-9-13-31-39(6,18-15-27-22-34(43)47-35(27)44)26(3)20-32(46-36)40(29,31)7/h10-11,21-22,25-26,30-32,35-36,44H,8-9,12-20,23H2,1-7H3,(H,41,42)/b28-21-/t25-,26-,30+,31-,32+,35?,36?,37+,38+,39+,40+/m1/s1
• InChIKey: DZLIMZVQYMOGQQ-LRBMBGRCSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-[(5R,6S,7R,9S,14R)-6-[2-(2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl)ethyl]-6,7,14-trimethyl-10,12-dioxatricyclo[7.4.1.0^5,^1^4]tetradec-1-en-11-yl]pent-2-enoic acid
• IUPAC传统名: (2Z)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-[(5R,6S,7R,9S,14R)-6-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-6,7,14-trimethyl-10,12-dioxatricyclo[7.4.1.0^5,^1^4]tetradec-1-en-11-yl]pent-2-enoic acid
• 别名: BBP02659

理论计算性质

• Acid pKa: 4.7358155
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 7.424504
• LogD (pH = 7.4): 5.291885
• Log P: 8.262941
• 摩尔折射率: 184.3744 cm^3
• 极化性: 72.3417 Å^3
• 极化表面积: 102.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder