(3S,6aR,6bR,12R,12bR,14bR)-4,4,6a,6b,14b-pentamethyl-12-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,6a,6b,7,8,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl acetate

• ChemBase编号: 202997
• 分子式: C32H50O2
• 平均质量: 466.7382
• 单一同位素质量: 466.38108084
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C([C@@H](OC(=O)C)CC4)(C)C)CC3)C)CC[C@@H]1C1C(=CCC[C@H]1C(=C)C)CC2)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)CCC1=CCC[C@H](C21)C(=C)C)C)C
• InChI: InChI=1S/C32H50O2/c1-20(2)23-11-9-10-22-14-18-31(7)24(28(22)23)12-13-26-30(6)17-16-27(34-21(3)33)29(4,5)25(30)15-19-32(26,31)8/h10,23-28H,1,9,11-19H2,2-8H3/t23-,24+,25?,26?,27-,28?,30-,31+,32+/m0/s1
• InChIKey: GPGLZMVBKWLKIY-OWXPVXNYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,6aR,6bR,12R,12bR,14bR)-4,4,6a,6b,14b-pentamethyl-12-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,6a,6b,7,8,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl acetate
• IUPAC传统名: (3S,6aR,6bR,12R,12bR,14bR)-4,4,6a,6b,14b-pentamethyl-12-(prop-1-en-2-yl)-1,2,3,4a,5,6,7,8,10,11,12,12a,12b,13,14,14a-hexadecahydropicen-3-yl acetate

登记号

• PubChem SID: 164258907
• PubChem CID: 16400476

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 7.6281137
• LogD (pH = 7.4): 7.6281137
• Log P: 7.6281137
• 摩尔折射率: 141.0357 cm^3
• 极化性: 56.343575 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: Derivatives & analogs of Natural Compounds