(2R,14R,15S)-14-acetyl-14-(acetyloxy)-2,8,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-5-yl 3-phenylpropanoate

• ChemBase编号: 182783
• 分子式: C33H42O5
• 平均质量: 518.68358
• 单一同位素质量: 518.30322444
• SMILES: C12=CC(OC(=O)CCc3ccccc3)CC[C@@]1(C1C(C=C2C)C2[C@@]([C@@](CC2)(OC(=O)C)C(=O)C)(CC1)C)C
• Canonical SMILES: O=C(OC1CC[C@]2(C(=C1)C(=CC1C2CC[C@]2(C1CC[C@]2(OC(=O)C)C(=O)C)C)C)C)CCc1ccccc1
• InChI: InChI=1S/C33H42O5/c1-21-19-26-27(14-17-32(5)28(26)15-18-33(32,22(2)34)38-23(3)35)31(4)16-13-25(20-29(21)31)37-30(36)12-11-24-9-7-6-8-10-24/h6-10,19-20,25-28H,11-18H2,1-5H3/t25?,26?,27?,28?,31-,32+,33+/m1/s1
• InChIKey: VRIWPQLSSZLFSJ-FTHHFQLMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,14R,15S)-14-acetyl-14-(acetyloxy)-2,8,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-5-yl 3-phenylpropanoate
• IUPAC传统名: (2R,14R,15S)-14-acetyl-14-(acetyloxy)-2,8,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-5-yl 3-phenylpropanoate

登记号

• PubChem SID: 164238693
• PubChem CID: 16395532

理论计算性质

• Acid pKa: 17.829681
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.0324397
• LogD (pH = 7.4): 6.0324397
• Log P: 6.0324397
• 摩尔折射率: 148.0272 cm^3
• 极化性: 58.255733 Å^3
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds