[(1R,2R,14R)-1,2,14,18,18-pentamethyl-17-{[(2E)-3-phenylprop-2-enoyl]oxy}-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl (2E)-3-phenylprop-2-enoate

• ChemBase编号: 184392
• 分子式: C48H62O4
• 平均质量: 703.00348
• 单一同位素质量: 702.46481046
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C(C(OC(=O)/C=C/c5ccccc5)CC4)(C)C)CC3)C)CCC1C1C(CC2)(CCC1C(=C)C)COC(=O)/C=C/c1ccccc1)C)C
• Canonical SMILES: O=C(OCC12CCC(C2C2[C@](CC1)(C)[C@]1(C)CCC3[C@](C1CC2)(C)CCC(C3(C)C)OC(=O)/C=C/c1ccccc1)C(=C)C)/C=C/c1ccccc1
• InChI: InChI=1S/C48H62O4/c1-33(2)36-24-29-48(32-51-41(49)22-18-34-14-10-8-11-15-34)31-30-46(6)37(43(36)48)20-21-39-45(5)27-26-40(44(3,4)38(45)25-28-47(39,46)7)52-42(50)23-19-35-16-12-9-13-17-35/h8-19,22-23,36-40,43H,1,20-21,24-32H2,2-7H3/b22-18+,23-19+/t36?,37?,38?,39?,40?,43?,45-,46+,47+,48?/m0/s1
• InChIKey: OADZSFPWAGMTDV-QWRSHYLFSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,2R,14R)-1,2,14,18,18-pentamethyl-17-{[(2E)-3-phenylprop-2-enoyl]oxy}-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 (2E)-3-phenylprop-2-enoate
• IUPAC传统名: [(1R,2R,14R)-1,2,14,18,18-pentamethyl-17-{[(2E)-3-phenylprop-2-enoyl]oxy}-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 (2E)-3-phenylprop-2-enoate

登记号

• PubChem SID: 164240302
• PubChem CID: 16395961

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 12.235057
• LogD (pH = 7.4): 12.235057
• Log P: 12.235057
• 摩尔折射率: 211.8184 cm^3
• 极化性: 83.59343 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 10
• 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