(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-1',11'-bis(acetyloxy)-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadecan]-3'-en-13'-yl 2-phenylacetate

• ChemBase编号: 306327
• 分子式: C32H40O8
• 平均质量: 552.6552
• 单一同位素质量: 552.27231824
• SMILES: C1=C(C(=O)[C@@]2([C@@H]([C@H]([C@]3(CC[C@H]4[C@@H]1C4(C)C)CO3)OC(=O)C)[C@H]([C@H](C2)C)OC(=O)Cc1ccccc1)OC(=O)C)C
• Canonical SMILES: O=C(O[C@H]1[C@@H](C)C[C@]2([C@H]1[C@@H](OC(=O)C)[C@]1(CC[C@H]3[C@@H](C=C(C2=O)C)C3(C)C)CO1)OC(=O)C)Cc1ccccc1
• InChI: InChI=1S/C32H40O8/c1-18-14-24-23(30(24,5)6)12-13-31(17-37-31)29(38-20(3)33)26-27(39-25(35)15-22-10-8-7-9-11-22)19(2)16-32(26,28(18)36)40-21(4)34/h7-11,14,19,23-24,26-27,29H,12-13,15-17H2,1-6H3/b18-14+/t19-,23-,24+,26+,27-,29+,31-,32+/m0/s1
• InChIKey: SDGDWRYYHQOQOJ-QZVJJNCDSA-N

名称和登记号

名称

• IUPAC标准名: (1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-1',11'-bis(acetyloxy)-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.0^5,^7]pentadecan]-3'-en-13'-yl 2-phenylacetate
• IUPAC传统名: (1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-1',11'-bis(acetyloxy)-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.0^5,^7]pentadecan]-3'-en-13'-yl 2-phenylacetate
• 别名: Euphorbia factor L1

登记号

• CAS号: 76376-43-7

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.715045
• LogD (pH = 7.4): 4.715045
• Log P: 4.715045
• 摩尔折射率: 145.3801 cm^3
• 极化性: 58.14944 Å^3
• 极化表面积: 108.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder