ethyl 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.01,13.04,8]tetradecan-13-yl]propanoate

• ChemBase编号: 305698
• 分子式: C32H54O4
• 平均质量: 502.76876
• 单一同位素质量: 502.40221021
• SMILES: [C@]12([C@@H](CC[C@@H]3[C@]1(CC[C@]1([C@]3(CC[C@@H]1[C@H](C)CC[C@H](C(C)(C)O)O)C)C)C2)C(=C)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CC[C@@]12C[C@@]32CC[C@]2([C@@]([C@@H]3CC[C@H]1C(=C)C)(C)CC[C@@H]2[C@@H](CC[C@H](C(O)(C)C)O)C)C
• InChI: InChI=1S/C32H54O4/c1-9-36-27(34)15-17-31-20-32(31)19-18-29(7)24(22(4)10-13-26(33)28(5,6)35)14-16-30(29,8)25(32)12-11-23(31)21(2)3/h22-26,33,35H,2,9-20H2,1,3-8H3/t22-,23+,24-,25+,26-,29-,30+,31-,32+/m1/s1
• InChIKey: SRXVBHSULXDQOU-ILEFKJLGSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0^1,^1^3.0^4,^8]tetradecan-13-yl]propanoate
• IUPAC传统名: ethyl 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.0^1,^1^3.0^4,^8]tetradecan-13-yl]propanoate
• 别名: BBP02278

理论计算性质

• Acid pKa: 13.849643
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.0810966
• LogD (pH = 7.4): 6.081096
• Log P: 6.0810966
• 摩尔折射率: 145.754 cm^3
• 极化性: 58.516087 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder