(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl acetate

• ChemBase编号: 304867
• 分子式: C32H52O2
• 平均质量: 468.75408
• 单一同位素质量: 468.3967309
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@](CC2)(C)CC[C@H]([C@@H]1C)C)C)C)C)(C)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C)C)C
• InChI: InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h10,20-21,24-27H,11-19H2,1-9H3/t20-,21+,24+,25-,26+,27+,29-,30+,31-,32-/m1/s1
• InChIKey: UDXDFWBZZQHDRO-NSTYLNEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl acetate
• IUPAC传统名: (3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl acetate
• 别名: α-Amyrin acetate

登记号

• CAS号: 863-76-3

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 7.8312383
• LogD (pH = 7.4): 7.8312383
• Log P: 7.8312383
• 摩尔折射率: 141.1323 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: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder