(2S,5S,10S,14R,15R)-5-hydroxy-15-methyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-2-carbaldehyde

• ChemBase编号: 198657
• 分子式: C27H44O2
• 平均质量: 400.63706
• 单一同位素质量: 400.33413065
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)C[C@H](CC4)O)C=O)CC2)CC[C@@H]1[C@@H](CCCC(C)C)C)C
• Canonical SMILES: O=C[C@]12CC[C@@H](CC1=CC[C@@H]1C2CC[C@]2(C1CC[C@@H]2[C@@H](CCCC(C)C)C)C)O
• InChI: InChI=1S/C27H44O2/c1-18(2)6-5-7-19(3)23-10-11-24-22-9-8-20-16-21(29)12-15-27(20,17-28)25(22)13-14-26(23,24)4/h8,17-19,21-25,29H,5-7,9-16H2,1-4H3/t19-,21+,22+,23-,24?,25?,26-,27-/m1/s1
• InChIKey: OZJGJSHDHAGQJH-XLIBRTIASA-N

名称和登记号

名称

• IUPAC标准名: (2S,5S,10S,14R,15R)-5-hydroxy-15-methyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-2-carbaldehyde
• IUPAC传统名: (2S,5S,10S,14R,15R)-5-hydroxy-15-methyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-2-carbaldehyde

登记号

• PubChem SID: 164254567
• PubChem CID: 16399219

理论计算性质

• Acid pKa: 18.270262
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.145965
• LogD (pH = 7.4): 6.1459656
• Log P: 6.1459656
• 摩尔折射率: 121.4083 cm^3
• 极化性: 48.014973 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 6
• 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