(1S,2S,14R,15R)-5,7-dihydroxy-15-methyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.02,7.011,15]heptadec-11-ene-2-carbaldehyde

• ChemBase编号: 217210
• 分子式: C24H30O5
• 平均质量: 398.492
• 单一同位素质量: 398.20932406
• SMILES: [C@@]12(C(CC(CC2)O)(CCC2C3=CC[C@H]([C@]3(CC[C@H]12)C)c1coc(=O)cc1)O)C=O
• Canonical SMILES: O=C[C@@]12CCC(CC2(O)CCC2[C@@H]1CC[C@]1(C2=CC[C@H]1c1ccc(=O)oc1)C)O
• InChI: InChI=1S/C24H30O5/c1-22-9-8-20-17(7-11-24(28)12-16(26)6-10-23(20,24)14-25)19(22)4-3-18(22)15-2-5-21(27)29-13-15/h2,4-5,13-14,16-18,20,26,28H,3,6-12H2,1H3/t16?,17?,18-,20-,22+,23-,24?/m0/s1
• InChIKey: GINUJYZEMXGGKW-ZIRAPXTMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,14R,15R)-5,7-dihydroxy-15-methyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-11-ene-2-carbaldehyde
• IUPAC传统名: (1S,2S,14R,15R)-5,7-dihydroxy-15-methyl-14-(6-oxopyran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-11-ene-2-carbaldehyde

登记号

• PubChem SID: 164273120
• PubChem CID: 16407310

理论计算性质

• Acid pKa: 14.064108
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7535106
• LogD (pH = 7.4): 1.7535106
• Log P: 1.7535106
• 摩尔折射率: 110.1639 cm^3
• 极化性: 42.653698 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Genuine Natural Compounds