(1R,2R,5S,8R,14R,17S)-5-[(acetyloxy)methyl]-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl (2E)-3-[3,4-bis(acetyloxy)phenyl]prop-2-enoate

• ChemBase编号: 213127
• 分子式: C45H62O8
• 平均质量: 730.96898
• 单一同位素质量: 730.44446894
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C([C@@H](OC(=O)/C=C/c5cc(c(OC(=O)C)cc5)OC(=O)C)CC4)(C)C)CC3)C)CCC1C1[C@@](CC2)(CC[C@H]1C(=C)C)COC(=O)C)C)C
• Canonical SMILES: CC(=O)OC[C@@]12CC[C@H](C2C2[C@](CC1)(C)[C@]1(C)CCC3[C@](C1CC2)(C)CC[C@@H](C3(C)C)OC(=O)/C=C/c1ccc(c(c1)OC(=O)C)OC(=O)C)C(=C)C
• InChI: InChI=1S/C45H62O8/c1-27(2)32-17-22-45(26-50-28(3)46)24-23-43(9)33(40(32)45)13-15-37-42(8)20-19-38(41(6,7)36(42)18-21-44(37,43)10)53-39(49)16-12-31-11-14-34(51-29(4)47)35(25-31)52-30(5)48/h11-12,14,16,25,32-33,36-38,40H,1,13,15,17-24,26H2,2-10H3/b16-12+/t32-,33?,36?,37?,38-,40?,42-,43+,44+,45+/m0/s1
• InChIKey: RLTNPSUYHTVNOC-PGIDBGDBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,5S,8R,14R,17S)-5-[(acetyloxy)methyl]-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-17-yl (2E)-3-[3,4-bis(acetyloxy)phenyl]prop-2-enoate
• IUPAC传统名: (1R,2R,5S,8R,14R,17S)-5-[(acetyloxy)methyl]-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-17-yl (2E)-3-[3,4-bis(acetyloxy)phenyl]prop-2-enoate

登记号

• PubChem SID: 164269037
• PubChem CID: 16404870

理论计算性质

• 极化性: 81.11465 Å^3
• 极化表面积: 105.2 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 8.856813
• LogD (pH = 7.4): 8.856813
• Log P: 8.856813
• 摩尔折射率: 203.667 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds