aluminium(3+) ion tris((1S,4aR,4bS)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate)

• ChemBase编号: 112278
• 分子式: C60H90AlO6
• 平均质量: 934.334538
• 单一同位素质量: 933.65527923
• SMILES: [AlH3+3].[C@@H]12CCC(=CC1=CCC1[C@](C)(CCC[C@]21C)C(=O)[O-])C(C)C.[C@@H]12CCC(=CC1=CCC1[C@](C)(CCC[C@]21C)C(=O)[O-])C(C)C.[C@@H]12CCC(=CC1=CCC1[C@](C)(CCC[C@]21C)C(=O)[O-])C(C)C
• Canonical SMILES: CC(C1=CC2=CCC3[C@]([C@@H]2CC1)(C)CCC[C@]3(C)C(=O)[O-])C.CC(C1=CC2=CCC3[C@]([C@@H]2CC1)(C)CCC[C@]3(C)C(=O)[O-])C.CC(C1=CC2=CCC3[C@]([C@@H]2CC1)(C)CCC[C@]3(C)C(=O)[O-])C.[AlH3+3]
• InChI: InChI=1S/3C20H30O2.Al/c3*1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22;/h3*7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22);/q;;;+3/p-3/t3*16-,17?,19-,20+;/m111./s1
• InChIKey: XJSKZONHSRMIBR-NYXUZVQTSA-K

名称和登记号

名称

• IUPAC标准名: aluminium(3+) ion tris((1S,4aR,4bS)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate)
• IUPAC传统名: aluminium(3+) tris((1S,4aR,4bS)-7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate)
• 别名: ALUMINUM RESINATE

登记号

• CAS号: 61789-65-9
• PubChem SID: 162098160
• PubChem CID: 71299795

理论计算性质

• Acid pKa: 4.589813
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9930508
• LogD (pH = 7.4): 2.2175677
• Log P: 4.952565
• 摩尔折射率: 102.0513 cm^3
• 极化性: 35.30517 Å^3
• 极化表面积: 40.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F)
• 危险公开号: R:10
• 安全公开号: S:9-16-29

详细说明

MP Biomedicals - 05223277

MP Biomedicals Rare Chemical collection