(2R,5R,7R,10R,11R,14S,16S)-5-(acetyloxy)-14-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-16-yl acetate

• ChemBase编号: 183482
• 分子式: C34H56O6
• 平均质量: 560.80484
• 单一同位素质量: 560.40768951
• SMILES: [C@@]12([C@]3(C([C@@]4([C@H](C([C@H](OC(=O)C)CC4)(C)C)CC3)C)C[C@@H](C1[C@@H]([C@]1(O[C@@H](C(O)(C)C)CC1)C)CC2)OC(=O)C)C)C
• Canonical SMILES: CC(=O)O[C@H]1CC2[C@@]3(C)CC[C@H](C([C@@H]3CC[C@]2([C@]2(C1[C@H](CC2)[C@]1(C)CC[C@@H](O1)C(O)(C)C)C)C)(C)C)OC(=O)C
• InChI: InChI=1S/C34H56O6/c1-20(35)38-23-19-25-31(7)15-13-26(39-21(2)36)29(3,4)24(31)12-17-32(25,8)33(9)16-11-22(28(23)33)34(10)18-14-27(40-34)30(5,6)37/h22-28,37H,11-19H2,1-10H3/t22-,23-,24-,25?,26+,27+,28?,31-,32+,33+,34-/m0/s1
• InChIKey: MRCMHQPBXBYCBW-ZIOXENEWSA-N

名称和登记号

名称

• IUPAC标准名: (2R,5R,7R,10R,11R,14S,16S)-5-(acetyloxy)-14-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-16-yl acetate
• IUPAC传统名: (2R,5R,7R,10R,11R,14S,16S)-5-(acetyloxy)-14-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-16-yl acetate

登记号

• PubChem SID: 164239392
• PubChem CID: 16395717

理论计算性质

• Acid pKa: 14.325329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.4354534
• LogD (pH = 7.4): 5.4354534
• Log P: 5.4354534
• 摩尔折射率: 154.3764 cm^3
• 极化性: 62.55013 Å^3
• 极化表面积: 82.06 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: Rare Genuine Natural Compounds