[(1R,2R,8R,14R)-17-(acetyloxy)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl acetate

• ChemBase编号: 186181
• 分子式: C34H54O4
• 平均质量: 526.79016
• 单一同位素质量: 526.40221021
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C(C(OC(=O)C)CC4)(C)C)CC3)C)CCC1C1C(CC2)(CC[C@H]1C(=C)C)COC(=O)C)C)C
• Canonical SMILES: CC(=O)OCC12CC[C@H](C2C2[C@](CC1)(C)[C@]1(C)CCC3[C@](C1CC2)(C)CCC(C3(C)C)OC(=O)C)C(=C)C
• InChI: InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3/t24-,25?,26?,27?,28?,29?,31-,32+,33+,34?/m0/s1
• InChIKey: MIROITGPMGDCGI-OGYIJVQVSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,2R,8R,14R)-17-(acetyloxy)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-5-yl]methyl acetate
• IUPAC传统名: [(1R,2R,8R,14R)-17-(acetyloxy)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-5-yl]methyl acetate

登记号

• PubChem SID: 164242091
• PubChem CID: 16396501

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.049526
• LogD (pH = 7.4): 7.049526
• Log P: 7.049526
• 摩尔折射率: 150.986 cm^3
• 极化性: 60.99655 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 6
• 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