(1R,2R,5R,8R,10R,14R,17R)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl acetate

• ChemBase编号: 205033
• 分子式: C32H52O2
• 平均质量: 468.75408
• 单一同位素质量: 468.3967309
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C([C@H](OC(=O)C)CC4)(C)C)CC3)C)CC[C@@H]1C1[C@H](C(=C)C)CC[C@@]1(CC2)C)C)C
• Canonical SMILES: CC(=O)O[C@@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC[C@H]2[C@@]1(C)CC[C@@]1(C2[C@@H](CC1)C(=C)C)C)C)C
• InChI: InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3/t22-,23+,24?,25?,26+,27?,29+,30-,31+,32+/m0/s1
• InChIKey: ODSSDTBFHAYYMD-YJVYWREFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,5R,8R,10R,14R,17R)-1,2,5,14,18,18-hexamethyl-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 acetate
• IUPAC传统名: (1R,2R,5R,8R,10R,14R,17R)-1,2,5,14,18,18-hexamethyl-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 acetate

登记号

• PubChem SID: 164260943
• PubChem CID: 16401281

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 7.889172
• LogD (pH = 7.4): 7.889172
• Log P: 7.889172
• 摩尔折射率: 140.0598 cm^3
• 极化性: 56.579918 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Genuine Natural Compounds