(2E,6R)-2-[(acetyloxy)methyl]-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.01,3.03,8.012,16]octadecan-15-yl]hept-2-enoic acid

• ChemBase编号: 305833
• 分子式: C32H48O5
• 平均质量: 512.72052
• 单一同位素质量: 512.35017464
• SMILES: C1C(=O)C([C@H]2[C@]3(C1)[C@]1([C@@H](CC2)[C@]2([C@](CC1)([C@H](CC2)[C@H](C)CC/C=C(/C(=O)O)\COC(=O)C)C)C)C3)(C)C
• Canonical SMILES: CC(=O)OC/C(=C\CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)C)/C(=O)O
• InChI: InChI=1S/C32H48O5/c1-20(8-7-9-22(27(35)36)18-37-21(2)33)23-12-14-30(6)25-11-10-24-28(3,4)26(34)13-15-31(24)19-32(25,31)17-16-29(23,30)5/h9,20,23-25H,7-8,10-19H2,1-6H3,(H,35,36)/b22-9+/t20-,23-,24+,25+,29-,30+,31-,32+/m1/s1
• InChIKey: MRPQQNGPFPUMNV-XOJPNYRWSA-N

名称和登记号

名称

• IUPAC标准名: (2E,6R)-2-[(acetyloxy)methyl]-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-15-yl]hept-2-enoic acid
• IUPAC传统名: (2E,6R)-2-[(acetyloxy)methyl]-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-15-yl]hept-2-enoic acid
• 别名: BBP02457

理论计算性质

• Acid pKa: 4.4419465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.3702235
• LogD (pH = 7.4): 3.6079202
• Log P: 6.463237
• 摩尔折射率: 143.8543 cm^3
• 极化性: 57.129208 Å^3
• 极化表面积: 80.67 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