(2S,5S,10R,11R,14S,15R,17R)-5-hydroxy-14-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-17-yl acetate

• ChemBase编号: 205533
• 分子式: C32H54O5
• 平均质量: 518.76816
• 单一同位素质量: 518.39712483
• SMILES: [C@@]12([C@]3([C@@H]([C@@H]([C@@]4(O[C@H](C(O)(C)C)CC4)C)CC3)C[C@H](C1[C@@]1(C(C([C@H](CC1)O)(C)C)CC2)C)OC(=O)C)C)C
• Canonical SMILES: CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@]2([C@]2(C1[C@@]1(C)CC[C@@H](C(C1CC2)(C)C)O)C)C)[C@@]1(C)CC[C@H](O1)C(O)(C)C
• InChI: InChI=1S/C32H54O5/c1-19(33)36-22-18-21-20(32(9)17-13-25(37-32)28(4,5)35)10-15-30(21,7)31(8)16-11-23-27(2,3)24(34)12-14-29(23,6)26(22)31/h20-26,34-35H,10-18H2,1-9H3/t20-,21+,22+,23?,24-,25-,26?,29-,30+,31+,32+/m0/s1
• InChIKey: NBEIUEYVYOEVCL-HUJPFOKWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,5S,10R,11R,14S,15R,17R)-5-hydroxy-14-[(2R,5S)-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-17-yl acetate
• IUPAC传统名: (2S,5S,10R,11R,14S,15R,17R)-5-hydroxy-14-[(2R,5S)-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-17-yl acetate

登记号

• PubChem SID: 164261443
• PubChem CID: 16401397

理论计算性质

• Acid pKa: 14.325329
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.994328
• LogD (pH = 7.4): 4.994328
• Log P: 4.994328
• 摩尔折射率: 145.2249 cm^3
• 极化性: 58.716957 Å^3
• 极化表面积: 75.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds